cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C38H34F2N8O4 — CID 157332617

IUPACcis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.Nc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12
InChIInChI=1S/2C19H17FN4O2/c2*20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h2*1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t2*13-,16+/m10/s1
InChIKeyBFLUHXJWQHVKJX-YWZNMANXSA-N
MW704.74 g/mol
LogP5.34
Rot. Bonds8

About cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 157332617) has the molecular formula C38H34F2N8O4 and a molecular weight of 704.74 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID157332617
Molecular FormulaC38H34F2N8O4
Molecular Weight704.74 g/mol
Exact Mass704.27
IUPAC Namecis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.Nc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12
InChIInChI=1S/2C19H17FN4O2/c2*20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h2*1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t2*13-,16+/m10/s1
InChIKeyBFLUHXJWQHVKJX-YWZNMANXSA-N
XLogP5.34
TPSA202.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.74
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[7-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411093
(1S,2S)-2-fluoro-N-(7-(2-(hydroxymethyl)-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 71115016
cis-N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
cis-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridyl]-3-isoquinolyl]-2-fluoro-cyclopropane-1-carboxamide
CID 135343386
cis-N-(8-amino-6-(4-ethyl-6-(hydroxymethyl)pyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343508
(1S,2S)-N-(8-amino-6-(4-(hydroxymethyl)pyridin-3-yl)-2,7-naphthyridin-3-yl)-2-fluorocyclopropanecarboxamide
CID 135344648
(1R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 156421669
N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342730
trans-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridyl)-3-isoquinolyl]-2-cyano-cyclopropane-1-carboxamide
CID 135342864
(+-)-trans-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridyl]-3-isoquinolyl]-2-cyano-cyclopropanecarboxamide
CID 140921478
(1S,2S)-2-fluoro-N-(7-(5-fluoro-2-(hydroxymethyl)-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 71115258
2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 78012779

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 157332617) is cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Nc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.Nc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@H]3C[C@H]3F)ncc12.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is BFLUHXJWQHVKJX-YWZNMANXSA-N. The full InChI is InChI=1S/2C19H17FN4O2/c2*20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h2*1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t2*13-,16+/m10/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 704.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 157332617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).