(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C25H22F3N3O2 — CID 174357369

IUPAC(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(C3CCCCC3)c(C(F)(F)F)c2)c2ncccc12)C(=O)O
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)22-11-16(8-9-20(22)17-5-2-1-3-6-17)14-31-15-19(12-18(13-29)24(32)33)21-7-4-10-30-23(21)31/h4,7-12,15,17H,1-3,5-6,14H2,(H,32,33)/b18-12+
InChIKeyXYCKDQDWOVFOLT-LDADJPATSA-N
MW453.46 g/mol
LogP6.14
Rot. Bonds5

About (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 174357369) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID174357369
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(C3CCCCC3)c(C(F)(F)F)c2)c2ncccc12)C(=O)O
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)22-11-16(8-9-20(22)17-5-2-1-3-6-17)14-31-15-19(12-18(13-29)24(32)33)21-7-4-10-30-23(21)31/h4,7-12,15,17H,1-3,5-6,14H2,(H,32,33)/b18-12+
InChIKeyXYCKDQDWOVFOLT-LDADJPATSA-N
XLogP6.14
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 174357369) is (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is N#C/C(=C\c1cn(Cc2ccc(C3CCCCC3)c(C(F)(F)F)c2)c2ncccc12)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is XYCKDQDWOVFOLT-LDADJPATSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)22-11-16(8-9-20(22)17-5-2-1-3-6-17)14-31-15-19(12-18(13-29)24(32)33)21-7-4-10-30-23(21)31/h4,7-12,15,17H,1-3,5-6,14H2,(H,32,33)/b18-12+.
What are the key properties of (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 453.46 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 174357369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).