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

C26H22F3N7O3S — CID 122638525

IUPAC2-[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
InChIInChI=1S/C26H22F3N7O3S/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/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38)
InChIKeyJACPQXKCTLCLSO-UHFFFAOYSA-N
MW569.57 g/mol
LogP4.50
Rot. Bonds9

About 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

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 122638525) has the molecular formula C26H22F3N7O3S and a molecular weight of 569.57 g/mol. Its IUPAC name is 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 Name2-[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 CID122638525
Molecular FormulaC26H22F3N7O3S
Molecular Weight569.57 g/mol
Exact Mass569.15
IUPAC Name2-[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
InChIInChI=1S/C26H22F3N7O3S/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/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38)
InChIKeyJACPQXKCTLCLSO-UHFFFAOYSA-N
XLogP4.50
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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 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 122638525) is 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 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 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.
What is the InChIKey of 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 JACPQXKCTLCLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3S/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/h2-10,12-13,15,22,37H,11,14H2,1H3,(H,32,38).
What are the key properties of 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?
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 569.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 122638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).