(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide

C25H23F3N6O — CID 135342329

About (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide

(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide (PubChem CID 135342329) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
• PubChem CID: 135342329
• Molecular Formula: C25H23F3N6O
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.19
• IUPAC Name: (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(CC(F)F)c3)ncc2c(N)c1F
• InChI: InChI=1S/C25H23F3N6O/c1-12-3-4-30-8-17(12)16-5-14-6-20(31-9-18(14)24(29)23(16)28)33-25(35)22-13(2)21(22)15-7-32-34(10-15)11-19(26)27/h3-10,13,19,21-22H,11,29H2,1-2H3,(H,31,33,35)/t13-,21+,22-/m0/s1
• InChIKey: POUDWBQSFSIFGQ-QYDGOFIISA-N
• XLogP: 4.78
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide (CID 135342329) is (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(CC(F)F)c3)ncc2c(N)c1F.

What is the InChIKey of (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide?

The InChIKey is POUDWBQSFSIFGQ-QYDGOFIISA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-12-3-4-30-8-17(12)16-5-14-6-20(31-9-18(14)24(29)23(16)28)33-25(35)22-13(2)21(22)15-7-32-34(10-15)11-19(26)27/h3-10,13,19,21-22H,11,29H2,1-2H3,(H,31,33,35)/t13-,21+,22-/m0/s1.

What are the key properties of (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide?

(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 135342329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).