5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine

C27H31F3N8OS — CID 118684982

About 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 118684982) has the molecular formula C27H31F3N8OS and a molecular weight of 572.66 g/mol. Its IUPAC name is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
• PubChem CID: 118684982
• Molecular Formula: C27H31F3N8OS
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.23
• IUPAC Name: 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
• SMILES: COc1nc(-c2nc(Nc3c4c(nn3CCF)CCCC4)sc2CN2CCC(F)(F)C2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H31F3N8OS/c1-17-13-37(16-31-17)21-8-7-20(32-25(21)39-2)23-22(14-36-11-9-27(29,30)15-36)40-26(33-23)34-24-18-5-3-4-6-19(18)35-38(24)12-10-28/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,33,34)
• InChIKey: FNEYTVMVTSNOLP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine (CID 118684982) is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine is COc1nc(-c2nc(Nc3c4c(nn3CCF)CCCC4)sc2CN2CCC(F)(F)C2)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The InChIKey is FNEYTVMVTSNOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8OS/c1-17-13-37(16-31-17)21-8-7-20(32-25(21)39-2)23-22(14-36-11-9-27(29,30)15-36)40-26(33-23)34-24-18-5-3-4-6-19(18)35-38(24)12-10-28/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,33,34).

What are the key properties of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 572.66 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118684982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).