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

C20H24F2N8OS — CID 74983279

IUPAC5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)ccn1
InChIInChI=1S/C20H24F2N8OS/c1-11-7-12(3-5-25-11)18-28-15(16(24)32-18)17(31)27-14-9-26-29(2)19(14)30-6-4-13(23)8-20(21,22)10-30/h3,5,7,9,13H,4,6,8,10,23-24H2,1-2H3,(H,27,31)/t13-/m1/s1
InChIKeyOTTIRQVYXASWDO-CYBMUJFWSA-N
MW462.53 g/mol
LogP2.64
Rot. Bonds4

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

5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983279) has the molecular formula C20H24F2N8OS and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID74983279
Molecular FormulaC20H24F2N8OS
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Name5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)ccn1
InChIInChI=1S/C20H24F2N8OS/c1-11-7-12(3-5-25-11)18-28-15(16(24)32-18)17(31)27-14-9-26-29(2)19(14)30-6-4-13(23)8-20(21,22)10-30/h3,5,7,9,13H,4,6,8,10,23-24H2,1-2H3,(H,27,31)/t13-/m1/s1
InChIKeyOTTIRQVYXASWDO-CYBMUJFWSA-N
XLogP2.64
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-5-amino-N-(5-(4-aminoazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 53482602
Gdc-0339
CID 73603034
(S)-5-amino-N-(5-(3-aminopiperidin-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluorophenyl)thiazole-4-carboxamide
CID 53482332
N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482665
5-amino-N-[5-(1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482785
5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 53482960
5-amino-N-[5-(4-amino-3-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 58464982
CID 71539661
CID 71539661
5-amino-N-[5-[(4R,5R)-4-amino-5-methoxyazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983184
5-amino-N-[5-[(5R)-5-amino-3,3-difluoro-5-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983298
5-amino-N-(5-(5-amino-3-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 78103829
5-amino-N-[5-(4-amino-5-fluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123616291

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide (CID 74983279) is 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cc(-c2nc(C(=O)Nc3cnn(C)c3N3CC[C@@H](N)CC(F)(F)C3)c(N)s2)ccn1.
What is the InChIKey of 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OTTIRQVYXASWDO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24F2N8OS/c1-11-7-12(3-5-25-11)18-28-15(16(24)32-18)17(31)27-14-9-26-29(2)19(14)30-6-4-13(23)8-20(21,22)10-30/h3,5,7,9,13H,4,6,8,10,23-24H2,1-2H3,(H,27,31)/t13-/m1/s1.
What are the key properties of 5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 2.64, 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-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).