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

C28H21F6N7O4S — CID 122638746

IUPAC[1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(OC=O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C28H21F6N7O4S/c1-44-19-7-5-17(6-8-19)11-40-12-18(10-36-40)25-38-22(14-46-25)24(43)37-21-13-41(39-23(21)20-4-2-3-9-35-20)15-26(45-16-42,27(29,30)31)28(32,33)34/h2-10,12-14,16H,11,15H2,1H3,(H,37,43)
InChIKeyGNXWDMVQEYHXRR-UHFFFAOYSA-N
MW665.58 g/mol
LogP5.61
Rot. Bonds11

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

[1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate (PubChem CID 122638746) has the molecular formula C28H21F6N7O4S and a molecular weight of 665.58 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate
PubChem CID122638746
Molecular FormulaC28H21F6N7O4S
Molecular Weight665.58 g/mol
Exact Mass665.13
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(OC=O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1
InChIInChI=1S/C28H21F6N7O4S/c1-44-19-7-5-17(6-8-19)11-40-12-18(10-36-40)25-38-22(14-46-25)24(43)37-21-13-41(39-23(21)20-4-2-3-9-35-20)15-26(45-16-42,27(29,30)31)28(32,33)34/h2-10,12-14,16H,11,15H2,1H3,(H,37,43)
InChIKeyGNXWDMVQEYHXRR-UHFFFAOYSA-N
XLogP5.61
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate (CID 122638746) is [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(OC=O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate?
The InChIKey is GNXWDMVQEYHXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N7O4S/c1-44-19-7-5-17(6-8-19)11-40-12-18(10-36-40)25-38-22(14-46-25)24(43)37-21-13-41(39-23(21)20-4-2-3-9-35-20)15-26(45-16-42,27(29,30)31)28(32,33)34/h2-10,12-14,16H,11,15H2,1H3,(H,37,43).
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate?
[1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate has a molecular weight of 665.58 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[[4-[[2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]methyl]propan-2-yl] formate is sourced from PubChem (CID 122638746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).