5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide

C19H21F3N8OS — CID 74983166

IUPAC5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1
InChIInChI=1S/C19H21F3N8OS/c1-29-18(30-6-4-10(23)7-19(21,22)9-30)12(8-26-29)27-16(31)14-15(24)32-17(28-14)13-11(20)3-2-5-25-13/h2-3,5,8,10H,4,6-7,9,23-24H2,1H3,(H,27,31)/t10-/m0/s1
InChIKeyJKUDIMQVGUHOEB-JTQLQIEISA-N
MW466.49 g/mol
LogP2.47
Rot. Bonds4

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

5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983166) has the molecular formula C19H21F3N8OS and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID74983166
Molecular FormulaC19H21F3N8OS
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1
InChIInChI=1S/C19H21F3N8OS/c1-29-18(30-6-4-10(23)7-19(21,22)9-30)12(8-26-29)27-16(31)14-15(24)32-17(28-14)13-11(20)3-2-5-25-13/h2-3,5,8,10H,4,6-7,9,23-24H2,1H3,(H,27,31)/t10-/m0/s1
InChIKeyJKUDIMQVGUHOEB-JTQLQIEISA-N
XLogP2.47
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 74983166) is 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-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-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ncccc3F)sc2N)c1N1CC[C@H](N)CC(F)(F)C1.
What is the InChIKey of 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JKUDIMQVGUHOEB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21F3N8OS/c1-29-18(30-6-4-10(23)7-19(21,22)9-30)12(8-26-29)27-16(31)14-15(24)32-17(28-14)13-11(20)3-2-5-25-13/h2-3,5,8,10H,4,6-7,9,23-24H2,1H3,(H,27,31)/t10-/m0/s1.
What are the key properties of 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).