cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C18H16FN5O — CID 146488505

IUPACcis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1cnccc1-c1cc(N)c2nnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C18H16FN5O/c1-9-8-21-3-2-12(9)10-4-11-6-16(22-18(25)13-7-14(13)19)23-24-17(11)15(20)5-10/h2-6,8,13-14H,7,20H2,1H3,(H,22,23,25)/t13-,14+/m1/s1
InChIKeyKCWZHSJLDADYKM-KGLIPLIRSA-N
MW337.36 g/mol
LogP2.88
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 146488505) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID146488505
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1cnccc1-c1cc(N)c2nnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C18H16FN5O/c1-9-8-21-3-2-12(9)10-4-11-6-16(22-18(25)13-7-14(13)19)23-24-17(11)15(20)5-10/h2-6,8,13-14H,7,20H2,1H3,(H,22,23,25)/t13-,14+/m1/s1
InChIKeyKCWZHSJLDADYKM-KGLIPLIRSA-N
XLogP2.88
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
[6-(4-cyclopropyl-3-pyridinyl)-3-[(2-fluorocyclopropanecarbonyl)amino]cinnolin-8-yl]carbamic acid
CID 146469805
cis-(1S,2S)-N-(8-amino-6-ethylcinnolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 146488508
cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343190
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
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,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
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 146488505) is cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1cnccc1-c1cc(N)c2nnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is KCWZHSJLDADYKM-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-9-8-21-3-2-12(9)10-4-11-6-16(22-18(25)13-7-14(13)19)23-24-17(11)15(20)5-10/h2-6,8,13-14H,7,20H2,1H3,(H,22,23,25)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 337.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(3-methyl-4-pyridinyl)cinnolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 146488505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).