[1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate

C27H22F3N7O4S — CID 122638815

About [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate

[1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate (PubChem CID 122638815) has the molecular formula C27H22F3N7O4S and a molecular weight of 597.58 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate
• PubChem CID: 122638815
• Molecular Formula: C27H22F3N7O4S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.14
• IUPAC Name: [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate
• SMILES: COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(OC=O)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
• InChI: InChI=1S/C27H22F3N7O4S/c1-40-19-7-5-17(6-8-19)11-36-12-18(10-32-36)26-34-22(15-42-26)25(39)33-21-13-37(14-23(41-16-38)27(28,29)30)35-24(21)20-4-2-3-9-31-20/h2-10,12-13,15-16,23H,11,14H2,1H3,(H,33,39)
• InChIKey: ZVIAHAKRNBSUOT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 126.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate?

The IUPAC name of [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate (CID 122638815) is [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate.

What is the SMILES notation for [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate?

The canonical SMILES for [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(OC=O)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.

What is the InChIKey of [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate?

The InChIKey is ZVIAHAKRNBSUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4S/c1-40-19-7-5-17(6-8-19)11-36-12-18(10-32-36)26-34-22(15-42-26)25(39)33-21-13-37(14-23(41-16-38)27(28,29)30)35-24(21)20-4-2-3-9-31-20/h2-10,12-13,15-16,23H,11,14H2,1H3,(H,33,39).

What are the key properties of [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate?

[1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate has a molecular weight of 597.58 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]propan-2-yl] formate is sourced from PubChem (CID 122638815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).