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

C17H15ClF2IN5OS — CID 44815123

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

N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 44815123) has the molecular formula C17H15ClF2IN5OS and a molecular weight of 537.76 g/mol. Its IUPAC name is N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 44815123
• Molecular Formula: C17H15ClF2IN5OS
• Molecular Weight: 537.76 g/mol
• Exact Mass: 536.97
• IUPAC Name: N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide
• SMILES: N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3cc(I)ccc23)c(Cl)s1
• InChI: 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)/t10-,13+/m0/s1
• InChIKey: WTDJRQPPSXOOHM-GXFFZTMASA-N
• XLogP: 3.96
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-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-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide (CID 44815123) is N-[(1R,6S)-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-[(1R,6S)-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-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide is N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3cc(I)ccc23)c(Cl)s1.

What is the InChIKey of N-[(1R,6S)-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-GXFFZTMASA-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)/t10-,13+/m0/s1.

What are the key properties of N-[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-5-chloro-4-(6-iodopyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carboxamide?

N-[(1R,6S)-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-[(1R,6S)-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 44815123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).