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

C27H20F3N5OS — CID 156760470

IUPACN-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H20F3N5OS/c1-16-25(37-26(32-16)33-24(36)14-17-5-4-6-19(13-17)27(28,29)30)18-8-10-21-22(34-35-23(21)15-18)11-9-20-7-2-3-12-31-20/h2-13,15H,14H2,1H3,(H,34,35)(H,32,33,36)/b11-9+
InChIKeyINFCVFRYKQPUDG-PKNBQFBNSA-N
MW519.55 g/mol
LogP6.76
Rot. Bonds6

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

N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 156760470) has the molecular formula C27H20F3N5OS and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID156760470
Molecular FormulaC27H20F3N5OS
Molecular Weight519.55 g/mol
Exact Mass519.13
IUPAC NameN-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H20F3N5OS/c1-16-25(37-26(32-16)33-24(36)14-17-5-4-6-19(13-17)27(28,29)30)18-8-10-21-22(34-35-23(21)15-18)11-9-20-7-2-3-12-31-20/h2-13,15H,14H2,1H3,(H,34,35)(H,32,33,36)/b11-9+
InChIKeyINFCVFRYKQPUDG-PKNBQFBNSA-N
XLogP6.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 156760470) is N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is Cc1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is INFCVFRYKQPUDG-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H20F3N5OS/c1-16-25(37-26(32-16)33-24(36)14-17-5-4-6-19(13-17)27(28,29)30)18-8-10-21-22(34-35-23(21)15-18)11-9-20-7-2-3-12-31-20/h2-13,15H,14H2,1H3,(H,34,35)(H,32,33,36)/b11-9+.
What are the key properties of N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 156760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).