trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C27H27ClF2N4O — CID 172536266

About trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 172536266) has the molecular formula C27H27ClF2N4O and a molecular weight of 496.99 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 172536266
• Molecular Formula: C27H27ClF2N4O
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc2cc(C3CCC(N4CC(F)(F)C4)CC3)c(Cl)cc2cn1)[C@@H]1C[C@H]1c1ccccn1
• InChI: InChI=1S/C27H27ClF2N4O/c28-23-10-18-13-32-25(33-26(35)22-12-21(22)24-3-1-2-8-31-24)11-17(18)9-20(23)16-4-6-19(7-5-16)34-14-27(29,30)15-34/h1-3,8-11,13,16,19,21-22H,4-7,12,14-15H2,(H,32,33,35)/t16?,19?,21-,22-/m1/s1
• InChIKey: WWAFROHUODDSFQ-MJMROFGUSA-N
• XLogP: 6.00
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 172536266) is trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is O=C(Nc1cc2cc(C3CCC(N4CC(F)(F)C4)CC3)c(Cl)cc2cn1)[C@@H]1C[C@H]1c1ccccn1.

What is the InChIKey of trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is WWAFROHUODDSFQ-MJMROFGUSA-N. The full InChI is InChI=1S/C27H27ClF2N4O/c28-23-10-18-13-32-25(33-26(35)22-12-21(22)24-3-1-2-8-31-24)11-17(18)9-20(23)16-4-6-19(7-5-16)34-14-27(29,30)15-34/h1-3,8-11,13,16,19,21-22H,4-7,12,14-15H2,(H,32,33,35)/t16?,19?,21-,22-/m1/s1.

What are the key properties of trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 496.99 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[7-chloro-6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 172536266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).