(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C26H30ClF3N6O2 — CID 155038054

About (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155038054) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 155038054
• Molecular Formula: C26H30ClF3N6O2
• Molecular Weight: 551.01 g/mol
• Exact Mass: 550.21
• IUPAC Name: (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)NC[C@@H](C(=O)N1CC2CCC(C1)N2c1ncnc2c1[C@H](C(F)(F)F)CC(=O)N2)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClF3N6O2/c1-14(2)31-10-19(15-3-5-16(27)6-4-15)25(38)35-11-17-7-8-18(12-35)36(17)24-22-20(26(28,29)30)9-21(37)34-23(22)32-13-33-24/h3-6,13-14,17-20,31H,7-12H2,1-2H3,(H,32,33,34,37)/t17?,18?,19-,20-/m1/s1
• InChIKey: PUYKWOKXROZRDD-NTFDOXNWSA-N
• XLogP: 4.08
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.01
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 155038054) is (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CC(C)NC[C@@H](C(=O)N1CC2CCC(C1)N2c1ncnc2c1[C@H](C(F)(F)F)CC(=O)N2)c1ccc(Cl)cc1.

What is the InChIKey of (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PUYKWOKXROZRDD-NTFDOXNWSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-14(2)31-10-19(15-3-5-16(27)6-4-15)25(38)35-11-17-7-8-18(12-35)36(17)24-22-20(26(28,29)30)9-21(37)34-23(22)32-13-33-24/h3-6,13-14,17-20,31H,7-12H2,1-2H3,(H,32,33,34,37)/t17?,18?,19-,20-/m1/s1.

What are the key properties of (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 551.01 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).