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

C17H15ClF3N5OS — CID 44815453

IUPACN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3cc(F)c(Cl)cc23)cs1
InChIInChI=1S/C17H15ClF3N5OS/c18-9-4-13-8(5-23-26(13)6-10(9)19)12-7-28-16(24-12)15(27)25-14-11(22)2-1-3-17(14,20)21/h4-7,11,14H,1-3,22H2,(H,25,27)/t11-,14+/m0/s1
InChIKeyWBVMXGCFLBTVDB-SMDDNHRTSA-N
MW429.86 g/mol
LogP3.50
Rot. Bonds3

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

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 44815453) has the molecular formula C17H15ClF3N5OS and a molecular weight of 429.86 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID44815453
Molecular FormulaC17H15ClF3N5OS
Molecular Weight429.86 g/mol
Exact Mass429.06
IUPAC NameN-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESN[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3cc(F)c(Cl)cc23)cs1
InChIInChI=1S/C17H15ClF3N5OS/c18-9-4-13-8(5-23-26(13)6-10(9)19)12-7-28-16(24-12)15(27)25-14-11(22)2-1-3-17(14,20)21/h4-7,11,14H,1-3,22H2,(H,25,27)/t11-,14+/m0/s1
InChIKeyWBVMXGCFLBTVDB-SMDDNHRTSA-N
XLogP3.50
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (CID 44815453) is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[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]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3cc(F)c(Cl)cc23)cs1.
What is the InChIKey of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is WBVMXGCFLBTVDB-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H15ClF3N5OS/c18-9-4-13-8(5-23-26(13)6-10(9)19)12-7-28-16(24-12)15(27)25-14-11(22)2-1-3-17(14,20)21/h4-7,11,14H,1-3,22H2,(H,25,27)/t11-,14+/m0/s1.
What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 3.50, 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]-4-(5-chloro-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 44815453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).