1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C27H18F7N3O — CID 146012384

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2c1c(-c1ccc(F)cc1)c(-c1ccncc1)n2Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H18F7N3O/c28-19-5-2-15(3-6-19)22-23-21(9-12-36-25(23)38)37(24(22)16-7-10-35-11-8-16)14-17-1-4-18(26(29,30)31)13-20(17)27(32,33)34/h1-8,10-11,13H,9,12,14H2,(H,36,38)
InChIKeyBABHPZVAGMWPGR-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.73
Rot. Bonds4

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 146012384) has the molecular formula C27H18F7N3O and a molecular weight of 533.45 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID146012384
Molecular FormulaC27H18F7N3O
Molecular Weight533.45 g/mol
Exact Mass533.13
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2c1c(-c1ccc(F)cc1)c(-c1ccncc1)n2Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C27H18F7N3O/c28-19-5-2-15(3-6-19)22-23-21(9-12-36-25(23)38)37(24(22)16-7-10-35-11-8-16)14-17-1-4-18(26(29,30)31)13-20(17)27(32,33)34/h1-8,10-11,13H,9,12,14H2,(H,36,38)
InChIKeyBABHPZVAGMWPGR-UHFFFAOYSA-N
XLogP6.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 146012384) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2c1c(-c1ccc(F)cc1)c(-c1ccncc1)n2Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is BABHPZVAGMWPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7N3O/c28-19-5-2-15(3-6-19)22-23-21(9-12-36-25(23)38)37(24(22)16-7-10-35-11-8-16)14-17-1-4-18(26(29,30)31)13-20(17)27(32,33)34/h1-8,10-11,13H,9,12,14H2,(H,36,38).
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 533.45 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 146012384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).