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

C22H21F2N5OS — CID 58385875

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

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (PubChem CID 58385875) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
• PubChem CID: 58385875
• Molecular Formula: C22H21F2N5OS
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.14
• IUPAC Name: N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide
• SMILES: N[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(C#CC2CC2)s1
• InChI: InChI=1S/C22H21F2N5OS/c23-22(24)10-3-4-15(25)19(22)28-20(30)21-27-18(17(31-21)9-8-13-6-7-13)14-12-26-29-11-2-1-5-16(14)29/h1-2,5,11-13,15,19H,3-4,6-7,10,25H2,(H,28,30)/t15-,19-/m1/s1
• InChIKey: UTADWAOYZJQYFW-DNVCBOLYSA-N
• XLogP: 3.46
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide (CID 58385875) is N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[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]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is N[C@@H]1CCCC(F)(F)[C@@H]1NC(=O)c1nc(-c2cnn3ccccc23)c(C#CC2CC2)s1.

What is the InChIKey of N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide?

The InChIKey is UTADWAOYZJQYFW-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c23-22(24)10-3-4-15(25)19(22)28-20(30)21-27-18(17(31-21)9-8-13-6-7-13)14-12-26-29-11-2-1-5-16(14)29/h1-2,5,11-13,15,19H,3-4,6-7,10,25H2,(H,28,30)/t15-,19-/m1/s1.

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

N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.46, 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]-5-(2-cyclopropylethynyl)-4-pyrazolo[1,5-a]pyridin-3-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58385875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).