3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol

C23H19F6N5OS — CID 23139624

IUPAC3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol
SMILESCc1cc(-n2ccc(-c3nccs3)n2)c(CCCO)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H19F6N5OS/c1-13-11-19(34-8-6-18(33-34)21-30-7-10-36-21)15(3-2-9-35)20(31-13)32-17-5-4-14(22(24,25)26)12-16(17)23(27,28)29/h4-8,10-12,35H,2-3,9H2,1H3,(H,31,32)
InChIKeyAIOWPUUSNJKKCJ-UHFFFAOYSA-N
MW527.49 g/mol
LogP6.41
Rot. Bonds7

About 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol

3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol (PubChem CID 23139624) has the molecular formula C23H19F6N5OS and a molecular weight of 527.49 g/mol. Its IUPAC name is 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol
PubChem CID23139624
Molecular FormulaC23H19F6N5OS
Molecular Weight527.49 g/mol
Exact Mass527.12
IUPAC Name3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol
SMILESCc1cc(-n2ccc(-c3nccs3)n2)c(CCCO)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C23H19F6N5OS/c1-13-11-19(34-8-6-18(33-34)21-30-7-10-36-21)15(3-2-9-35)20(31-13)32-17-5-4-14(22(24,25)26)12-16(17)23(27,28)29/h4-8,10-12,35H,2-3,9H2,1H3,(H,31,32)
InChIKeyAIOWPUUSNJKKCJ-UHFFFAOYSA-N
XLogP6.41
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol?
The IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol (CID 23139624) is 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol.
What is the SMILES notation for 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol?
The canonical SMILES for 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol is Cc1cc(-n2ccc(-c3nccs3)n2)c(CCCO)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol?
The InChIKey is AIOWPUUSNJKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5OS/c1-13-11-19(34-8-6-18(33-34)21-30-7-10-36-21)15(3-2-9-35)20(31-13)32-17-5-4-14(22(24,25)26)12-16(17)23(27,28)29/h4-8,10-12,35H,2-3,9H2,1H3,(H,31,32).
What are the key properties of 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol?
3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol has a molecular weight of 527.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 23139624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).