trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C23H21FN6O — CID 139468549

IUPACtrans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C23H21FN6O/c1-12-3-4-15(24)7-16(12)20-5-13-6-21(26-10-19(13)22(25)28-20)29-23(31)18-8-17(18)14-9-27-30(2)11-14/h3-7,9-11,17-18H,8H2,1-2H3,(H2,25,28)(H,26,29,31)/t17-,18+/m1/s1
InChIKeyGMTRJLFUMHDBIR-MSOLQXFVSA-N
MW416.46 g/mol
LogP3.80
Rot. Bonds4

About trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 139468549) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID139468549
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(F)cc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C23H21FN6O/c1-12-3-4-15(24)7-16(12)20-5-13-6-21(26-10-19(13)22(25)28-20)29-23(31)18-8-17(18)14-9-27-30(2)11-14/h3-7,9-11,17-18H,8H2,1-2H3,(H2,25,28)(H,26,29,31)/t17-,18+/m1/s1
InChIKeyGMTRJLFUMHDBIR-MSOLQXFVSA-N
XLogP3.80
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 139468549) is trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccc(F)cc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is GMTRJLFUMHDBIR-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-12-3-4-15(24)7-16(12)20-5-13-6-21(26-10-19(13)22(25)28-20)29-23(31)18-8-17(18)14-9-27-30(2)11-14/h3-7,9-11,17-18H,8H2,1-2H3,(H2,25,28)(H,26,29,31)/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-(5-fluoro-2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).