1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C26H19F3N6OS — CID 162424201

IUPAC1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H19F3N6OS/c1-15-23(37-25(31-15)33-24(36)32-19-7-4-5-17(14-19)26(27,28)29)16-8-10-20-21(34-35-22(20)13-16)11-9-18-6-2-3-12-30-18/h2-14H,1H3,(H,34,35)(H2,31,32,33,36)/b11-9+
InChIKeyPILHNYCCOVXMNU-PKNBQFBNSA-N
MW520.54 g/mol
LogP7.22
Rot. Bonds5

About 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162424201) has the molecular formula C26H19F3N6OS and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162424201
Molecular FormulaC26H19F3N6OS
Molecular Weight520.54 g/mol
Exact Mass520.13
IUPAC Name1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H19F3N6OS/c1-15-23(37-25(31-15)33-24(36)32-19-7-4-5-17(14-19)26(27,28)29)16-8-10-20-21(34-35-22(20)13-16)11-9-18-6-2-3-12-30-18/h2-14H,1H3,(H,34,35)(H2,31,32,33,36)/b11-9+
InChIKeyPILHNYCCOVXMNU-PKNBQFBNSA-N
XLogP7.22
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162424201) is 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PILHNYCCOVXMNU-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H19F3N6OS/c1-15-23(37-25(31-15)33-24(36)32-19-7-4-5-17(14-19)26(27,28)29)16-8-10-20-21(34-35-22(20)13-16)11-9-18-6-2-3-12-30-18/h2-14H,1H3,(H,34,35)(H2,31,32,33,36)/b11-9+.
What are the key properties of 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.54 g/mol, XLogP of 7.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162424201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).