5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide

C24H26FN9O2S — CID 89456951

IUPAC5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CCCC(C)(NC(=O)C2=CC=N2)CC1
InChIInChI=1S/C24H26FN9O2S/c1-24(32-20(35)15-6-10-27-15)7-4-11-34(12-8-24)23-16(13-29-33(23)2)30-21(36)18-19(26)37-22(31-18)17-14(25)5-3-9-28-17/h3,5-6,9-10,13H,4,7-8,11-12,26H2,1-2H3,(H,30,36)(H,32,35)
InChIKeyBIVQMURZYABWJT-UHFFFAOYSA-N
MW523.60 g/mol
LogP2.75
Rot. Bonds6

About 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 89456951) has the molecular formula C24H26FN9O2S and a molecular weight of 523.60 g/mol. Its IUPAC name is 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID89456951
Molecular FormulaC24H26FN9O2S
Molecular Weight523.60 g/mol
Exact Mass523.19
IUPAC Name5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CCCC(C)(NC(=O)C2=CC=N2)CC1
InChIInChI=1S/C24H26FN9O2S/c1-24(32-20(35)15-6-10-27-15)7-4-11-34(12-8-24)23-16(13-29-33(23)2)30-21(36)18-19(26)37-22(31-18)17-14(25)5-3-9-28-17/h3,5-6,9-10,13H,4,7-8,11-12,26H2,1-2H3,(H,30,36)(H,32,35)
InChIKeyBIVQMURZYABWJT-UHFFFAOYSA-N
XLogP2.75
TPSA143.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 89456951) is 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CCCC(C)(NC(=O)C2=CC=N2)CC1.
What is the InChIKey of 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BIVQMURZYABWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O2S/c1-24(32-20(35)15-6-10-27-15)7-4-11-34(12-8-24)23-16(13-29-33(23)2)30-21(36)18-19(26)37-22(31-18)17-14(25)5-3-9-28-17/h3,5-6,9-10,13H,4,7-8,11-12,26H2,1-2H3,(H,30,36)(H,32,35).
What are the key properties of 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89456951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).