cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide

C18H15FN4O — CID 135343190

IUPACcis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cccnc2)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C18H15FN4O/c19-15-7-13(15)18(24)23-17-6-12-4-11(10-2-1-3-21-8-10)5-16(20)14(12)9-22-17/h1-6,8-9,13,15H,7,20H2,(H,22,23,24)/t13-,15+/m1/s1
InChIKeyUTNJTQFGJJJJLA-HIFRSBDPSA-N
MW322.34 g/mol
LogP3.18
Rot. Bonds3

About cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide (PubChem CID 135343190) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
PubChem CID135343190
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Namecis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cccnc2)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C18H15FN4O/c19-15-7-13(15)18(24)23-17-6-12-4-11(10-2-1-3-21-8-10)5-16(20)14(12)9-22-17/h1-6,8-9,13,15H,7,20H2,(H,22,23,24)/t13-,15+/m1/s1
InChIKeyUTNJTQFGJJJJLA-HIFRSBDPSA-N
XLogP3.18
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide
CID 163855752
cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 159287184
N-(8-amino-6-pyridin-3-yl-2,7-naphthyridin-3-yl)cyclopropanecarboxamide
CID 142447490
methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
CID 140921514
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 135344396
[(1S,2S)-2-[[8-amino-6-[4-(2-fluoropropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]carbamoyl]cyclopropyl]-methylidyneazanium
CID 149412429
cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide (CID 135343190) is cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide is Nc1cc(-c2cccnc2)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.
What is the InChIKey of cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide?
The InChIKey is UTNJTQFGJJJJLA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H15FN4O/c19-15-7-13(15)18(24)23-17-6-12-4-11(10-2-1-3-21-8-10)5-16(20)14(12)9-22-17/h1-6,8-9,13,15H,7,20H2,(H,22,23,24)/t13-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide has a molecular weight of 322.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135343190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).