cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C21H18FN5O — CID 135345456

IUPACcis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3CC#N)ncc2c(N)n1
InChIInChI=1S/C21H18FN5O/c1-11-3-2-4-16(22)19(11)17-8-13-9-18(25-10-15(13)20(24)26-17)27-21(28)14-7-12(14)5-6-23/h2-4,8-10,12,14H,5,7H2,1H3,(H2,24,26)(H,25,27,28)/t12-,14-/m0/s1
InChIKeyDYJOGTCPJMYILK-JSGCOSHPSA-N
MW375.41 g/mol
LogP3.81
Rot. Bonds4

About cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 135345456) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID135345456
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Namecis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3CC#N)ncc2c(N)n1
InChIInChI=1S/C21H18FN5O/c1-11-3-2-4-16(22)19(11)17-8-13-9-18(25-10-15(13)20(24)26-17)27-21(28)14-7-12(14)5-6-23/h2-4,8-10,12,14H,5,7H2,1H3,(H2,24,26)(H,25,27,28)/t12-,14-/m0/s1
InChIKeyDYJOGTCPJMYILK-JSGCOSHPSA-N
XLogP3.81
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 135345456) is cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1cccc(F)c1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3CC#N)ncc2c(N)n1.
What is the InChIKey of cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is DYJOGTCPJMYILK-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-11-3-2-4-16(22)19(11)17-8-13-9-18(25-10-15(13)20(24)26-17)27-21(28)14-7-12(14)5-6-23/h2-4,8-10,12,14H,5,7H2,1H3,(H2,24,26)(H,25,27,28)/t12-,14-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135345456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).