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

C27H24F3N7O5S — CID 122638814

IUPACformic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO
InChIInChI=1S/C26H22F3N7O3S.CH2O2/c1-39-18-7-5-16(6-8-18)11-35-12-17(10-31-35)25-33-21(15-40-25)24(38)32-20-13-36(14-22(37)26(27,28)29)34-23(20)19-4-2-3-9-30-19;2-1-3/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38);1H,(H,2,3)
InChIKeyOBPJDOXPTBYOHQ-UHFFFAOYSA-N
MW615.59 g/mol
LogP4.20
Rot. Bonds9

About formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638814) has the molecular formula C27H24F3N7O5S and a molecular weight of 615.59 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-hydroxypropyl)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638814
Molecular FormulaC27H24F3N7O5S
Molecular Weight615.59 g/mol
Exact Mass615.15
IUPAC Nameformic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)C(F)(F)F)nc4-c4ccccn4)cs3)cn2)cc1.O=CO
InChIInChI=1S/C26H22F3N7O3S.CH2O2/c1-39-18-7-5-16(6-8-18)11-35-12-17(10-31-35)25-33-21(15-40-25)24(38)32-20-13-36(14-22(37)26(27,28)29)34-23(20)19-4-2-3-9-30-19;2-1-3/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38);1H,(H,2,3)
InChIKeyOBPJDOXPTBYOHQ-UHFFFAOYSA-N
XLogP4.20
TPSA157.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 54.20
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-hydroxypropyl)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638814) is formic acid;2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-[3-pyridin-2-yl-1-(3,3,3-trifluoro-2-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(O)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OBPJDOXPTBYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3S.CH2O2/c1-39-18-7-5-16(6-8-18)11-35-12-17(10-31-35)25-33-21(15-40-25)24(38)32-20-13-36(14-22(37)26(27,28)29)34-23(20)19-4-2-3-9-30-19;2-1-3/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38);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-hydroxypropyl)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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 615.59 g/mol, XLogP of 4.20, 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-hydroxypropyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).