2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone

C18H17ClF2N4OS — CID 58385896

IUPAC2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone
SMILESN[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H17ClF2N4OS/c19-16-15(10-9-23-25-7-2-1-5-13(10)25)24-17(27-16)14(26)8-11-12(22)4-3-6-18(11,20)21/h1-2,5,7,9,11-12H,3-4,6,8,22H2/t11?,12-/m1/s1
InChIKeyNXJHCONJQREDRU-PIJUOVFKSA-N
MW410.88 g/mol
LogP4.45
Rot. Bonds4

About 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone

2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone (PubChem CID 58385896) has the molecular formula C18H17ClF2N4OS and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone
PubChem CID58385896
Molecular FormulaC18H17ClF2N4OS
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone
SMILESN[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H17ClF2N4OS/c19-16-15(10-9-23-25-7-2-1-5-13(10)25)24-17(27-16)14(26)8-11-12(22)4-3-6-18(11,20)21/h1-2,5,7,9,11-12H,3-4,6,8,22H2/t11?,12-/m1/s1
InChIKeyNXJHCONJQREDRU-PIJUOVFKSA-N
XLogP4.45
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-amino-1,1,1-trifluoropropan-2-yl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814593
5-chloro-N-(2,4-difluorophenyl)-N-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814595
5-chloro-N-(2,3-difluorophenyl)-N-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814596
5-chloro-N-(2,6-difluorophenyl)-N-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814789
5-chloro-N-(4-fluorophenyl)-N-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814791
N-[1-(aminomethyl)-6-fluoro-2,3-dihydroinden-1-yl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814794
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814957
N-[1-(aminomethyl)-4-fluoro-2,3-dihydroinden-1-yl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814958
5-chloro-N-(2-fluorophenyl)-N-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814960
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 44814961
N-[(1R,2S)-2-amino-6,6-difluoro-2-methylcyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 44814962
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 44815123

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone (CID 58385896) is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone is N[C@@H]1CCCC(F)(F)C1CC(=O)c1nc(-c2cnn3ccccc23)c(Cl)s1.
What is the InChIKey of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone?
The InChIKey is NXJHCONJQREDRU-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H17ClF2N4OS/c19-16-15(10-9-23-25-7-2-1-5-13(10)25)24-17(27-16)14(26)8-11-12(22)4-3-6-18(11,20)21/h1-2,5,7,9,11-12H,3-4,6,8,22H2/t11?,12-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone?
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone has a molecular weight of 410.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58385896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).