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

C17H16ClF2N5OS — CID 67350612

IUPACN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccc(Cl)cc23)cs1
InChIInChI=1S/C17H16ClF2N5OS/c18-9-3-5-25-13(6-9)10(7-22-25)12-8-27-16(23-12)15(26)24-14-11(21)2-1-4-17(14,19)20/h3,5-8,11,14H,1-2,4,21H2,(H,24,26)/t11-,14-/m1/s1
InChIKeyXQWKOHSIEGIJRC-BXUZGUMPSA-N
MW411.87 g/mol
LogP3.36
Rot. Bonds3

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

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 67350612) has the molecular formula C17H16ClF2N5OS and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID67350612
Molecular FormulaC17H16ClF2N5OS
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccc(Cl)cc23)cs1
InChIInChI=1S/C17H16ClF2N5OS/c18-9-3-5-25-13(6-9)10(7-22-25)12-8-27-16(23-12)15(26)24-14-11(21)2-1-4-17(14,19)20/h3,5-8,11,14H,1-2,4,21H2,(H,24,26)/t11-,14-/m1/s1
InChIKeyXQWKOHSIEGIJRC-BXUZGUMPSA-N
XLogP3.36
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (CID 67350612) is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is N[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccc(Cl)cc23)cs1.
What is the InChIKey of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is XQWKOHSIEGIJRC-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H16ClF2N5OS/c18-9-3-5-25-13(6-9)10(7-22-25)12-8-27-16(23-12)15(26)24-14-11(21)2-1-4-17(14,19)20/h3,5-8,11,14H,1-2,4,21H2,(H,24,26)/t11-,14-/m1/s1.
What are the key properties of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 67350612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).