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

C25H25FN6O2 — CID 135342998

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

(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide (PubChem CID 135342998) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
• PubChem CID: 135342998
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(CCO)c3)ncc2c(N)c1F
• InChI: InChI=1S/C25H25FN6O2/c1-13-3-4-28-10-18(13)17-7-15-8-20(29-11-19(15)24(27)23(17)26)31-25(34)22-14(2)21(22)16-9-30-32(12-16)5-6-33/h3-4,7-12,14,21-22,33H,5-6,27H2,1-2H3,(H,29,31,34)/t14-,21-,22+/m1/s1
• InChIKey: IAFRDZKTONSNFD-ZLUZWTFRSA-N
• XLogP: 3.50
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide (CID 135342998) is (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide.

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

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

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

The InChIKey is IAFRDZKTONSNFD-ZLUZWTFRSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-13-3-4-28-10-18(13)17-7-15-8-20(29-11-19(15)24(27)23(17)26)31-25(34)22-14(2)21(22)16-9-30-32(12-16)5-6-33/h3-4,7-12,14,21-22,33H,5-6,27H2,1-2H3,(H,29,31,34)/t14-,21-,22+/m1/s1.

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

(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 135342998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).