(2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

C98H130Cl3F2N17O9 — CID 157097887

About (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

(2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 157097887) has the molecular formula C98H130Cl3F2N17O9 and a molecular weight of 1834.58 g/mol. Its IUPAC name is (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 157097887
• Molecular Formula: C98H130Cl3F2N17O9
• Molecular Weight: 1834.58 g/mol
• Exact Mass: 1831.93
• IUPAC Name: (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
• SMILES: C.CC(C)NCC(O)(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)cc1.CC1OCc2ncnc(N3CCN(C(=O)C(CC(C)(C)N)c4ccc(Cl)c(F)c4)C[C@@H]3C)c21.C[C@@H]1OCc2nccc(N3CCN(C(=O)[C@H](CC(C)(C)N)c4ccc(Cl)c(F)c4)CC3)c21.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ccnc4c3[C@H](C)OC4)CC2)cc1
• InChI: InChI=1S/C25H34N4O2.C24H31ClFN5O2.C24H30ClFN4O2.C24H31ClN4O3.CH4/c1-17(2)27-15-21(20-7-5-18(3)6-8-20)25(30)29-13-11-28(12-14-29)23-9-10-26-22-16-31-19(4)24(22)23;1-14-11-30(7-8-31(14)22-21-15(2)33-12-20(21)28-13-29-22)23(32)17(10-24(3,4)27)16-5-6-18(25)19(26)9-16;1-15-22-20(14-32-15)28-7-6-21(22)29-8-10-30(11-9-29)23(31)17(13-24(2,3)27)16-4-5-18(25)19(26)12-16;1-16(2)27-15-24(31,18-4-6-19(25)7-5-18)23(30)29-12-10-28(11-13-29)21-8-9-26-20-14-32-17(3)22(20)21;/h5-10,17,19,21,27H,11-16H2,1-4H3;5-6,9,13-15,17H,7-8,10-12,27H2,1-4H3;4-7,12,15,17H,8-11,13-14,27H2,1-3H3;4-9,16-17,27,31H,10-15H2,1-3H3;1H4/t19-,21?;14-,15?,17?;15-,17+;17-,24?;/m0000./s1
• InChIKey: AFKNRWZNTJSPCH-GRIATFLQSA-N
• XLogP: 14.74
• TPSA: 291.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.58
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?

The IUPAC name of (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (CID 157097887) is (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.

What is the SMILES notation for (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?

The canonical SMILES for (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is C.CC(C)NCC(O)(C(=O)N1CCN(c2ccnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)cc1.CC1OCc2ncnc(N3CCN(C(=O)C(CC(C)(C)N)c4ccc(Cl)c(F)c4)C[C@@H]3C)c21.C[C@@H]1OCc2nccc(N3CCN(C(=O)[C@H](CC(C)(C)N)c4ccc(Cl)c(F)c4)CC3)c21.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ccnc4c3[C@H](C)OC4)CC2)cc1.

What is the InChIKey of (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?

The InChIKey is AFKNRWZNTJSPCH-GRIATFLQSA-N. The full InChI is InChI=1S/C25H34N4O2.C24H31ClFN5O2.C24H30ClFN4O2.C24H31ClN4O3.CH4/c1-17(2)27-15-21(20-7-5-18(3)6-8-20)25(30)29-13-11-28(12-14-29)23-9-10-26-22-16-31-19(4)24(22)23;1-14-11-30(7-8-31(14)22-21-15(2)33-12-20(21)28-13-29-22)23(32)17(10-24(3,4)27)16-5-6-18(25)19(26)9-16;1-15-22-20(14-32-15)28-7-6-21(22)29-8-10-30(11-9-29)23(31)17(13-24(2,3)27)16-4-5-18(25)19(26)12-16;1-16(2)27-15-24(31,18-4-6-19(25)7-5-18)23(30)29-12-10-28(11-13-29)21-8-9-26-20-14-32-17(3)22(20)21;/h5-10,17,19,21,27H,11-16H2,1-4H3;5-6,9,13-15,17H,7-8,10-12,27H2,1-4H3;4-7,12,15,17H,8-11,13-14,27H2,1-3H3;4-9,16-17,27,31H,10-15H2,1-3H3;1H4/t19-,21?;14-,15?,17?;15-,17+;17-,24?;/m0000./s1.

What are the key properties of (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?

(2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 1834.58 g/mol, XLogP of 14.74, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]pentan-1-one;4-amino-2-(4-chloro-3-fluorophenyl)-4-methyl-1-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one;2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;methane;1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 157097887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).