4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one

C32H35F3N6O3 — CID 170956484

About 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one

4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one (PubChem CID 170956484) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one
• PubChem CID: 170956484
• Molecular Formula: C32H35F3N6O3
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.27
• IUPAC Name: 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one
• SMILES: CN1CCC[C@@]2(COc3nc(N4CCC[C@@H](O)C4)c4cnc(-c5cn(C(F)F)c(=O)c6ccccc56)c(F)c4n3)CCC[C@@H]12
• InChI: InChI=1S/C32H35F3N6O3/c1-39-13-6-12-32(11-4-10-24(32)39)18-44-31-37-27-22(28(38-31)40-14-5-7-19(42)16-40)15-36-26(25(27)33)23-17-41(30(34)35)29(43)21-9-3-2-8-20(21)23/h2-3,8-9,15,17,19,24,30,42H,4-7,10-14,16,18H2,1H3/t19-,24-,32-/m1/s1
• InChIKey: MGPPLGFNFOQSSZ-MKEOQHBVSA-N
• XLogP: 5.15
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one?

The IUPAC name of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one (CID 170956484) is 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one.

What is the SMILES notation for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one?

The canonical SMILES for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one is CN1CCC[C@@]2(COc3nc(N4CCC[C@@H](O)C4)c4cnc(-c5cn(C(F)F)c(=O)c6ccccc56)c(F)c4n3)CCC[C@@H]12.

What is the InChIKey of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one?

The InChIKey is MGPPLGFNFOQSSZ-MKEOQHBVSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-39-13-6-12-32(11-4-10-24(32)39)18-44-31-37-27-22(28(38-31)40-14-5-7-19(42)16-40)15-36-26(25(27)33)23-17-41(30(34)35)29(43)21-9-3-2-8-20(21)23/h2-3,8-9,15,17,19,24,30,42H,4-7,10-14,16,18H2,1H3/t19-,24-,32-/m1/s1.

What are the key properties of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one?

4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one has a molecular weight of 608.67 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 170956484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).