2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

C24H20F4N4O2 — CID 71223554

IUPAC2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C24H20F4N4O2/c1-13-29-30-23(14-2-3-14)32(13)10-15-8-16(24(26,27)28)4-6-18(15)20-11-31(12-22(33)34)21-7-5-17(25)9-19(20)21/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,34)
InChIKeyBNFFSBRTQJTCHO-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.38
Rot. Bonds6

About 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid

2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 71223554) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID71223554
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
SMILESCc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12
InChIInChI=1S/C24H20F4N4O2/c1-13-29-30-23(14-2-3-14)32(13)10-15-8-16(24(26,27)28)4-6-18(15)20-11-31(12-22(33)34)21-7-5-17(25)9-19(20)21/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,34)
InChIKeyBNFFSBRTQJTCHO-UHFFFAOYSA-N
XLogP5.38
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid (CID 71223554) is 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is Cc1nnc(C2CC2)n1Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is BNFFSBRTQJTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c1-13-29-30-23(14-2-3-14)32(13)10-15-8-16(24(26,27)28)4-6-18(15)20-11-31(12-22(33)34)21-7-5-17(25)9-19(20)21/h4-9,11,14H,2-3,10,12H2,1H3,(H,33,34).
What are the key properties of 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 472.44 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 71223554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).