1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C118H150Cl3F6N25O12 — CID 163840661

IUPAC1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(N)=O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)C)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC[C@@H]3C)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H39N5O2.C24H29F3N6O3.C24H33N5O2.C23H28ClN5O3.C20H21Cl2F3N4O2/c1-20-6-7-22(25(18-20)30-11-8-23(9-12-30)27(3,4)5)19-29-14-16-31(17-15-29)26(34)32-13-10-24(28-32)21(2)33;1-16(34)20-6-9-33(29-20)23(36)32-12-10-30(11-13-32)15-18-2-3-19(24(25,26)27)14-21(18)31-7-4-17(5-8-31)22(28)35;1-18-7-8-21(23(16-18)28-10-5-4-6-19(28)2)17-26-12-14-27(15-13-26)24(31)29-11-9-22(25-29)20(3)30;1-16(30)21-4-5-29(25-21)23(31)27-8-6-26(7-9-27)11-17-2-3-20(24)10-22(17)28-12-18-14-32-15-19(18)13-28;1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h6-7,10,13,18,23H,8-9,11-12,14-17,19H2,1-5H3;2-3,6,9,14,17H,4-5,7-8,10-13,15H2,1H3,(H2,28,35);7-9,11,16,19H,4-6,10,12-15,17H2,1-3H3;2-5,10,18-19H,6-9,11-15H2,1H3;3-4,9,11,15H,5-8,10H2,1-2H3/t;;19-;;/m..0../s1
InChIKeyOLRQUTGBKGZDFG-UGQFJFPUSA-N
MW2331.01 g/mol
LogP18.18
Rot. Bonds21

About 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163840661) has the molecular formula C118H150Cl3F6N25O12 and a molecular weight of 2331.01 g/mol. Its IUPAC name is 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163840661
Molecular FormulaC118H150Cl3F6N25O12
Molecular Weight2331.01 g/mol
Exact Mass2328.09
IUPAC Name1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(N)=O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)C)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC[C@@H]3C)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C27H39N5O2.C24H29F3N6O3.C24H33N5O2.C23H28ClN5O3.C20H21Cl2F3N4O2/c1-20-6-7-22(25(18-20)30-11-8-23(9-12-30)27(3,4)5)19-29-14-16-31(17-15-29)26(34)32-13-10-24(28-32)21(2)33;1-16(34)20-6-9-33(29-20)23(36)32-12-10-30(11-13-32)15-18-2-3-19(24(25,26)27)14-21(18)31-7-4-17(5-8-31)22(28)35;1-18-7-8-21(23(16-18)28-10-5-4-6-19(28)2)17-26-12-14-27(15-13-26)24(31)29-11-9-22(25-29)20(3)30;1-16(30)21-4-5-29(25-21)23(31)27-8-6-26(7-9-27)11-17-2-3-20(24)10-22(17)28-12-18-14-32-15-19(18)13-28;1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h6-7,10,13,18,23H,8-9,11-12,14-17,19H2,1-5H3;2-3,6,9,14,17H,4-5,7-8,10-13,15H2,1H3,(H2,28,35);7-9,11,16,19H,4-6,10,12-15,17H2,1-3H3;2-5,10,18-19H,6-9,11-15H2,1H3;3-4,9,11,15H,5-8,10H2,1-2H3/t;;19-;;/m..0../s1
InChIKeyOLRQUTGBKGZDFG-UGQFJFPUSA-N
XLogP18.18
TPSA357.48 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002331.01
LogP ≤ 518.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Analyze 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163840661) is 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(C(N)=O)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCC(C(C)(C)C)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC[C@@H]3C)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CC4COCC4C3)CC2)n1.CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is OLRQUTGBKGZDFG-UGQFJFPUSA-N. The full InChI is InChI=1S/C27H39N5O2.C24H29F3N6O3.C24H33N5O2.C23H28ClN5O3.C20H21Cl2F3N4O2/c1-20-6-7-22(25(18-20)30-11-8-23(9-12-30)27(3,4)5)19-29-14-16-31(17-15-29)26(34)32-13-10-24(28-32)21(2)33;1-16(34)20-6-9-33(29-20)23(36)32-12-10-30(11-13-32)15-18-2-3-19(24(25,26)27)14-21(18)31-7-4-17(5-8-31)22(28)35;1-18-7-8-21(23(16-18)28-10-5-4-6-19(28)2)17-26-12-14-27(15-13-26)24(31)29-11-9-22(25-29)20(3)30;1-16(30)21-4-5-29(25-21)23(31)27-8-6-26(7-9-27)11-17-2-3-20(24)10-22(17)28-12-18-14-32-15-19(18)13-28;1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h6-7,10,13,18,23H,8-9,11-12,14-17,19H2,1-5H3;2-3,6,9,14,17H,4-5,7-8,10-13,15H2,1H3,(H2,28,35);7-9,11,16,19H,4-6,10,12-15,17H2,1-3H3;2-5,10,18-19H,6-9,11-15H2,1H3;3-4,9,11,15H,5-8,10H2,1-2H3/t;;19-;;/m..0../s1.
What are the key properties of 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2331.01 g/mol, XLogP of 18.18, 21 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-chlorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[2-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;1-[1-[4-[[2-(4-tert-butylpiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[4-methyl-2-[(2S)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163840661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).