5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine

C76H83F7N16O3 — CID 167705220

About 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine

5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 167705220) has the molecular formula C76H83F7N16O3 and a molecular weight of 1401.59 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 167705220
• Molecular Formula: C76H83F7N16O3
• Molecular Weight: 1401.59 g/mol
• Exact Mass: 1400.67
• IUPAC Name: 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1cc2c(cc1F)C(c1nc(N[C@H]3CCCNC3)ncc1C(C)(F)F)=CC2.Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC[C@@H]2C)ncc1C(C)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@@H]2CNC[C@H](C)C2)ncc1C(C)(F)F
• InChI: InChI=1S/C26H29F2N5O.C25H26F3N5O.C25H28F2N6O/c1-14-9-10-29-13-22(14)31-25-30-12-21(26(4,27)28)24(32-25)20-8-5-17-11-18(6-7-19(17)20)23-15(2)33-34-16(23)3;1-13-22(14(2)34-33-13)19-9-15-6-7-17(18(15)10-21(19)26)23-20(25(3,27)28)12-30-24(32-23)31-16-5-4-8-29-11-16;1-13-9-16(11-28-10-13)30-24-29-12-19(25(4,26)27)23(32-24)18-6-7-20-17(18)5-8-21(31-20)22-14(2)33-34-15(22)3/h6-8,11-12,14,22,29H,5,9-10,13H2,1-4H3,(H,30,31,32);7,9-10,12,16,29H,4-6,8,11H2,1-3H3,(H,30,31,32);5-6,8,12-13,16,28H,7,9-11H2,1-4H3,(H,29,30,32)/t14-,22+;16-;13-,16+/m001/s1
• InChIKey: YZUFCMNNLRIVAV-SLPPAQEVSA-N
• XLogP: 15.06
• TPSA: 240.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1401.59
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine (CID 167705220) is 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1cc2c(cc1F)C(c1nc(N[C@H]3CCCNC3)ncc1C(C)(F)F)=CC2.Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC[C@@H]2C)ncc1C(C)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@@H]2CNC[C@H](C)C2)ncc1C(C)(F)F.

What is the InChIKey of 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine?

The InChIKey is YZUFCMNNLRIVAV-SLPPAQEVSA-N. The full InChI is InChI=1S/C26H29F2N5O.C25H26F3N5O.C25H28F2N6O/c1-14-9-10-29-13-22(14)31-25-30-12-21(26(4,27)28)24(32-25)20-8-5-17-11-18(6-7-19(17)20)23-15(2)33-34-16(23)3;1-13-22(14(2)34-33-13)19-9-15-6-7-17(18(15)10-21(19)26)23-20(25(3,27)28)12-30-24(32-23)31-16-5-4-8-29-11-16;1-13-9-16(11-28-10-13)30-24-29-12-19(25(4,26)27)23(32-24)18-6-7-20-17(18)5-8-21(31-20)22-14(2)33-34-15(22)3/h6-8,11-12,14,22,29H,5,9-10,13H2,1-4H3,(H,30,31,32);7,9-10,12,16,29H,4-6,8,11H2,1-3H3,(H,30,31,32);5-6,8,12-13,16,28H,7,9-11H2,1-4H3,(H,29,30,32)/t14-,22+;16-;13-,16+/m001/s1.

What are the key properties of 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine?

5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 1401.59 g/mol, XLogP of 15.06, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S,5R)-5-methylpiperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,4S)-4-methylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167705220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).