N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide

C28H33F3N4O2S — CID 90984657

About N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide

N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide (PubChem CID 90984657) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide
• PubChem CID: 90984657
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide
• SMILES: CCC(F)=CC=C(C)c1cc(OC)c2c(-c3cc(C(=O)NC4(C)C(N)CCCC4(F)F)sc3C)cnn2c1
• InChI: InChI=1S/C28H33F3N4O2S/c1-6-19(29)10-9-16(2)18-12-22(37-5)25-21(14-33-35(25)15-18)20-13-23(38-17(20)3)26(36)34-27(4)24(32)8-7-11-28(27,30)31/h9-10,12-15,24H,6-8,11,32H2,1-5H3,(H,34,36)
• InChIKey: YHBKNDVRMCSBNN-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide?

The IUPAC name of N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide (CID 90984657) is N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide is CCC(F)=CC=C(C)c1cc(OC)c2c(-c3cc(C(=O)NC4(C)C(N)CCCC4(F)F)sc3C)cnn2c1.

What is the InChIKey of N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide?

The InChIKey is YHBKNDVRMCSBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-6-19(29)10-9-16(2)18-12-22(37-5)25-21(14-33-35(25)15-18)20-13-23(38-17(20)3)26(36)34-27(4)24(32)8-7-11-28(27,30)31/h9-10,12-15,24H,6-8,11,32H2,1-5H3,(H,34,36).

What are the key properties of N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide?

N-(6-amino-2,2-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 6.68, 7 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-difluoro-1-methylcyclohexyl)-4-[6-(5-fluorohepta-2,4-dien-2-yl)-4-methoxypyrazolo[1,5-a]pyridin-3-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 90984657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).