(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C24H24ClN5O — CID 172536464

About (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536464) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536464
• Molecular Formula: C24H24ClN5O
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.17
• IUPAC Name: (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CC[C@@H]1[C@H](C(=O)Nc2cc3cc(C4CC(C#N)C4)c(Cl)cc3cn2)[C@H]1c1cnn(C)c1
• InChI: InChI=1S/C24H24ClN5O/c1-3-18-22(17-11-28-30(2)12-17)23(18)24(31)29-21-8-14-6-19(15-4-13(5-15)9-26)20(25)7-16(14)10-27-21/h6-8,10-13,15,18,22-23H,3-5H2,1-2H3,(H,27,29,31)/t13?,15?,18-,22-,23-/m0/s1
• InChIKey: PQKOHEYYVMVZAH-FCJHNYKFSA-N
• XLogP: 5.02
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172536464) is (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@@H]1[C@H](C(=O)Nc2cc3cc(C4CC(C#N)C4)c(Cl)cc3cn2)[C@H]1c1cnn(C)c1.

What is the InChIKey of (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is PQKOHEYYVMVZAH-FCJHNYKFSA-N. The full InChI is InChI=1S/C24H24ClN5O/c1-3-18-22(17-11-28-30(2)12-17)23(18)24(31)29-21-8-14-6-19(15-4-13(5-15)9-26)20(25)7-16(14)10-27-21/h6-8,10-13,15,18,22-23H,3-5H2,1-2H3,(H,27,29,31)/t13?,15?,18-,22-,23-/m0/s1.

What are the key properties of (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).