N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide

C18H15ClF5N5OS — CID 87367007

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide
SMILESN[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2c(C(F)(F)F)nn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H15ClF5N5OS/c19-14-11(10-9-5-1-2-7-29(9)28-13(10)18(22,23)24)26-16(31-14)15(30)27-12-8(25)4-3-6-17(12,20)21/h1-2,5,7-8,12H,3-4,6,25H2,(H,27,30)/t8-,12+/m0/s1
InChIKeyGLLULOSWGNOGBU-QPUJVOFHSA-N
MW479.86 g/mol
LogP4.37
Rot. Bonds3

About N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 87367007) has the molecular formula C18H15ClF5N5OS and a molecular weight of 479.86 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID87367007
Molecular FormulaC18H15ClF5N5OS
Molecular Weight479.86 g/mol
Exact Mass479.06
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide
SMILESN[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2c(C(F)(F)F)nn3ccccc23)c(Cl)s1
InChIInChI=1S/C18H15ClF5N5OS/c19-14-11(10-9-5-1-2-7-29(9)28-13(10)18(22,23)24)26-16(31-14)15(30)27-12-8(25)4-3-6-17(12,20)21/h1-2,5,7-8,12H,3-4,6,25H2,(H,27,30)/t8-,12+/m0/s1
InChIKeyGLLULOSWGNOGBU-QPUJVOFHSA-N
XLogP4.37
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide (CID 87367007) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide is N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2c(C(F)(F)F)nn3ccccc23)c(Cl)s1.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is GLLULOSWGNOGBU-QPUJVOFHSA-N. The full InChI is InChI=1S/C18H15ClF5N5OS/c19-14-11(10-9-5-1-2-7-29(9)28-13(10)18(22,23)24)26-16(31-14)15(30)27-12-8(25)4-3-6-17(12,20)21/h1-2,5,7-8,12H,3-4,6,25H2,(H,27,30)/t8-,12+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 479.86 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 87367007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).