tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid

C85H90F15N15O14 — CID 159152014

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21.O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1.O=C(O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1
InChIInChI=1S/C30H32F5N5O5.C25H24F5N5O3.C16H20FN5O3.C14H14F4O3/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17;26-13-38-20-3-1-14(9-16(20)28)24(5-7-25(29,30)8-6-24)23(37)35-12-15(27)10-19(35)22(36)33-21-4-2-17-18(32-21)11-31-34-17;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;15-8-21-11-2-1-9(7-10(11)16)13(12(19)20)3-5-14(17,18)6-4-13/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41);1-4,9,11,15,19H,5-8,10,12-13H2,(H,31,34)(H,32,33,36);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);1-2,7H,3-6,8H2,(H,19,20)/t18-,22-;15-,19-;9-,10-;/m111./s1
InChIKeyKJKMSMXFVJLXAG-XWFKACCYSA-N
MW1830.72 g/mol
LogP15.63
Rot. Bonds18

About tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 159152014) has the molecular formula C85H90F15N15O14 and a molecular weight of 1830.72 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
PubChem CID159152014
Molecular FormulaC85H90F15N15O14
Molecular Weight1830.72 g/mol
Exact Mass1829.66
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21.O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1.O=C(O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1
InChIInChI=1S/C30H32F5N5O5.C25H24F5N5O3.C16H20FN5O3.C14H14F4O3/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17;26-13-38-20-3-1-14(9-16(20)28)24(5-7-25(29,30)8-6-24)23(37)35-12-15(27)10-19(35)22(36)33-21-4-2-17-18(32-21)11-31-34-17;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;15-8-21-11-2-1-9(7-10(11)16)13(12(19)20)3-5-14(17,18)6-4-13/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41);1-4,9,11,15,19H,5-8,10,12-13H2,(H,31,34)(H,32,33,36);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);1-2,7H,3-6,8H2,(H,19,20)/t18-,22-;15-,19-;9-,10-;/m111./s1
InChIKeyKJKMSMXFVJLXAG-XWFKACCYSA-N
XLogP15.63
TPSA360.53 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001830.72
LogP ≤ 515.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504056
Ep300/CREBBP-IN-8
CID 142503978
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142503996
Ep300/CREBBP-IN-4
CID 142504195
(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 146500463
(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 172453941
1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168311716
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504039
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 142504072
(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504087
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 142504102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid (CID 159152014) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(OCF)c(F)c4)CCC(F)(F)CC3)ccc21.O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1.O=C(O)C1(c2ccc(OCF)c(F)c2)CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is KJKMSMXFVJLXAG-XWFKACCYSA-N. The full InChI is InChI=1S/C30H32F5N5O5.C25H24F5N5O3.C16H20FN5O3.C14H14F4O3/c1-28(2,3)45-27(43)40-21-5-7-24(37-20(21)14-36-40)38-25(41)22-13-18(32)15-39(22)26(42)29(8-10-30(34,35)11-9-29)17-4-6-23(44-16-31)19(33)12-17;26-13-38-20-3-1-14(9-16(20)28)24(5-7-25(29,30)8-6-24)23(37)35-12-15(27)10-19(35)22(36)33-21-4-2-17-18(32-21)11-31-34-17;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;15-8-21-11-2-1-9(7-10(11)16)13(12(19)20)3-5-14(17,18)6-4-13/h4-7,12,14,18,22H,8-11,13,15-16H2,1-3H3,(H,37,38,41);1-4,9,11,15,19H,5-8,10,12-13H2,(H,31,34)(H,32,33,36);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);1-2,7H,3-6,8H2,(H,19,20)/t18-,22-;15-,19-;9-,10-;/m111./s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid?
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 1830.72 g/mol, XLogP of 15.63, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159152014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).