N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide

C28H28F5N5O3S — CID 123953151

About N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide

N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 123953151) has the molecular formula C28H28F5N5O3S and a molecular weight of 609.62 g/mol. Its IUPAC name is N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide
• PubChem CID: 123953151
• Molecular Formula: C28H28F5N5O3S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.18
• IUPAC Name: N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide
• SMILES: N#CC(CC(F)(F)F)NC(=O)C1CC(F)(F)CCC1c1nn2ccccc2c1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C28H28F5N5O3S/c29-27(30)9-8-21(22(16-27)26(39)35-19(17-34)15-28(31,32)33)25-24(23-3-1-2-10-38(23)36-25)18-4-6-20(7-5-18)37-11-13-42(40,41)14-12-37/h1-7,10,19,21-22H,8-9,11-16H2,(H,35,39)
• InChIKey: SHYIWOIFNSOPFK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 123953151) is N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC(CC(F)(F)F)NC(=O)C1CC(F)(F)CCC1c1nn2ccccc2c1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide?

The InChIKey is SHYIWOIFNSOPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N5O3S/c29-27(30)9-8-21(22(16-27)26(39)35-19(17-34)15-28(31,32)33)25-24(23-3-1-2-10-38(23)36-25)18-4-6-20(7-5-18)37-11-13-42(40,41)14-12-37/h1-7,10,19,21-22H,8-9,11-16H2,(H,35,39).

What are the key properties of N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide?

N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123953151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).