trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide

C21H18FN7O — CID 135345186

IUPACtrans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cn[nH]c3)cc2c1F
InChIInChI=1S/C21H18FN7O/c1-10-2-3-24-8-15(10)19-18(22)13-5-17(25-9-16(13)20(23)29-19)28-21(30)14-4-12(14)11-6-26-27-7-11/h2-3,5-9,12,14H,4H2,1H3,(H2,23,29)(H,26,27)(H,25,28,30)/t12-,14+/m1/s1
InChIKeyZBQZYLQBPWXPJP-OCCSQVGLSA-N
MW403.42 g/mol
LogP3.19
Rot. Bonds4

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

trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135345186) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135345186
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Nametrans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cn[nH]c3)cc2c1F
InChIInChI=1S/C21H18FN7O/c1-10-2-3-24-8-15(10)19-18(22)13-5-17(25-9-16(13)20(23)29-19)28-21(30)14-4-12(14)11-6-26-27-7-11/h2-3,5-9,12,14H,4H2,1H3,(H2,23,29)(H,26,27)(H,25,28,30)/t12-,14+/m1/s1
InChIKeyZBQZYLQBPWXPJP-OCCSQVGLSA-N
XLogP3.19
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide (CID 135345186) is trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1nc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cn[nH]c3)cc2c1F.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ZBQZYLQBPWXPJP-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H18FN7O/c1-10-2-3-24-8-15(10)19-18(22)13-5-17(25-9-16(13)20(23)29-19)28-21(30)14-4-12(14)11-6-26-27-7-11/h2-3,5-9,12,14H,4H2,1H3,(H2,23,29)(H,26,27)(H,25,28,30)/t12-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-5-fluoro-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135345186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).