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

C24H23FN6O — CID 135343388

IUPAC(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F
InChIInChI=1S/C24H23FN6O/c1-12-4-5-27-9-17(12)16-6-14-7-19(28-10-18(14)23(26)22(16)25)30-24(32)21-13(2)20(21)15-8-29-31(3)11-15/h4-11,13,20-21H,26H2,1-3H3,(H,28,30,32)/t13-,20-,21+/m1/s1
InChIKeyGEIRGKBNHZRKJM-PZVFOTJXSA-N
MW430.49 g/mol
LogP4.05
Rot. Bonds4

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

(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135343388) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135343388
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F
InChIInChI=1S/C24H23FN6O/c1-12-4-5-27-9-17(12)16-6-14-7-19(28-10-18(14)23(26)22(16)25)30-24(32)21-13(2)20(21)15-8-29-31(3)11-15/h4-11,13,20-21H,26H2,1-3H3,(H,28,30,32)/t13-,20-,21+/m1/s1
InChIKeyGEIRGKBNHZRKJM-PZVFOTJXSA-N
XLogP4.05
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135343388) is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.
What is the InChIKey of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is GEIRGKBNHZRKJM-PZVFOTJXSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-12-4-5-27-9-17(12)16-6-14-7-19(28-10-18(14)23(26)22(16)25)30-24(32)21-13(2)20(21)15-8-29-31(3)11-15/h4-11,13,20-21H,26H2,1-3H3,(H,28,30,32)/t13-,20-,21+/m1/s1.
What are the key properties of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).