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

C17H15ClF2IN5OS — CID 75075568

IUPACN-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESNC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3cc(I)ccc23)c(Cl)s1
InChIInChI=1S/C17H15ClF2IN5OS/c18-14-12(9-6-23-26-7-8(21)3-4-11(9)26)24-16(28-14)15(27)25-13-10(22)2-1-5-17(13,19)20/h3-4,6-7,10,13H,1-2,5,22H2,(H,25,27)
InChIKeyWTDJRQPPSXOOHM-UHFFFAOYSA-N
MW537.76 g/mol
LogP3.96
Rot. Bonds3

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

N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 75075568) has the molecular formula C17H15ClF2IN5OS and a molecular weight of 537.76 g/mol. Its IUPAC name is N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID75075568
Molecular FormulaC17H15ClF2IN5OS
Molecular Weight537.76 g/mol
Exact Mass536.97
IUPAC NameN-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
SMILESNC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3cc(I)ccc23)c(Cl)s1
InChIInChI=1S/C17H15ClF2IN5OS/c18-14-12(9-6-23-26-7-8(21)3-4-11(9)26)24-16(28-14)15(27)25-13-10(22)2-1-5-17(13,19)20/h3-4,6-7,10,13H,1-2,5,22H2,(H,25,27)
InChIKeyWTDJRQPPSXOOHM-UHFFFAOYSA-N
XLogP3.96
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.76
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (CID 75075568) is N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is NC1CCCC(F)(F)C1NC(=O)c1nc(-c2cnn3cc(I)ccc23)c(Cl)s1.
What is the InChIKey of N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is WTDJRQPPSXOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2IN5OS/c18-14-12(9-6-23-26-7-8(21)3-4-11(9)26)24-16(28-14)15(27)25-13-10(22)2-1-5-17(13,19)20/h3-4,6-7,10,13H,1-2,5,22H2,(H,25,27).
What are the key properties of N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?
N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 537.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,2-difluorocyclohexyl)-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 75075568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).