formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C28H23F6N7O5S — CID 122638744

IUPACformic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO
InChIInChI=1S/C27H21F6N7O3S.CH2O2/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33;2-1-3/h2-10,12-14,42H,11,15H2,1H3,(H,36,41);1H,(H,2,3)
InChIKeyFCHGDXLZRFLASE-UHFFFAOYSA-N
MW683.59 g/mol
LogP5.13
Rot. Bonds9

About formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638744) has the molecular formula C28H23F6N7O5S and a molecular weight of 683.59 g/mol. Its IUPAC name is formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Nameformic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638744
Molecular FormulaC28H23F6N7O5S
Molecular Weight683.59 g/mol
Exact Mass683.14
IUPAC Nameformic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO
InChIInChI=1S/C27H21F6N7O3S.CH2O2/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33;2-1-3/h2-10,12-14,42H,11,15H2,1H3,(H,36,41);1H,(H,2,3)
InChIKeyFCHGDXLZRFLASE-UHFFFAOYSA-N
XLogP5.13
TPSA157.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638744) is formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)(C(F)(F)F)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO.
What is the InChIKey of formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FCHGDXLZRFLASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N7O3S.CH2O2/c1-43-18-7-5-16(6-8-18)11-39-12-17(10-35-39)24-37-21(14-44-24)23(41)36-20-13-40(38-22(20)19-4-2-3-9-34-19)15-25(42,26(28,29)30)27(31,32)33;2-1-3/h2-10,12-14,42H,11,15H2,1H3,(H,36,41);1H,(H,2,3).
What are the key properties of formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 683.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).