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

C18H16ClF3N4OS — CID 58385987

IUPAC2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1CC(=O)c1nc(-c2cnn3cc(F)ccc23)c(Cl)s1
InChIInChI=1S/C18H16ClF3N4OS/c19-16-15(10-7-24-26-8-9(20)3-4-13(10)26)25-17(28-16)14(27)6-11-12(23)2-1-5-18(11,21)22/h3-4,7-8,11-12H,1-2,5-6,23H2/t11-,12-/m1/s1
InChIKeyQNZXMIVJZCAOPM-VXGBXAGGSA-N
MW428.87 g/mol
LogP4.59
Rot. Bonds4

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

2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone (PubChem CID 58385987) has the molecular formula C18H16ClF3N4OS and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[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-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone
PubChem CID58385987
Molecular FormulaC18H16ClF3N4OS
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC Name2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1CC(=O)c1nc(-c2cnn3cc(F)ccc23)c(Cl)s1
InChIInChI=1S/C18H16ClF3N4OS/c19-16-15(10-7-24-26-8-9(20)3-4-13(10)26)25-17(28-16)14(27)6-11-12(23)2-1-5-18(11,21)22/h3-4,7-8,11-12H,1-2,5-6,23H2/t11-,12-/m1/s1
InChIKeyQNZXMIVJZCAOPM-VXGBXAGGSA-N
XLogP4.59
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone
CID 58386015
N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 75075568
N-(6-amino-2,2-difluorocyclohexyl)-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-prop-1-en-2-yl-1,3-thiazole-2-carboxamide
CID 67375825
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(6-chloropyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazole-2-carboxamide
CID 67349719
N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(5-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
CID 75075572
N-[(1S)-2-aminocyclohexyl]-5-chloro-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide
CID 67352066
4-(5-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-5-chloro-N-[(1R)-2,2-difluorocyclohexyl]-1,3-thiazole-2-carboxamide
CID 162586975
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 58385870
N-(2-aminocyclopentyl)-5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 76773123
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylthiophene-2-carboxamide
CID 58386003
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-prop-1-en-2-yl-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
CID 58385932

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[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-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone (CID 58385987) is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[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-(6-fluoropyrazolo[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-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone is N[C@@H]1CCCC(F)(F)[C@@H]1CC(=O)c1nc(-c2cnn3cc(F)ccc23)c(Cl)s1.
What is the InChIKey of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is QNZXMIVJZCAOPM-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H16ClF3N4OS/c19-16-15(10-7-24-26-8-9(20)3-4-13(10)26)25-17(28-16)14(27)6-11-12(23)2-1-5-18(11,21)22/h3-4,7-8,11-12H,1-2,5-6,23H2/t11-,12-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone?
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[5-chloro-4-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 428.87 g/mol, XLogP of 4.59, 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-(6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).