5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

C33H25FN4O2 — CID 146012465

IUPAC5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(OCc4ccccc4)cc3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C33H25FN4O2/c34-27-9-6-25(26(18-27)19-35)20-38-29-14-17-37-33(39)31(29)30(32(38)24-12-15-36-16-13-24)23-7-10-28(11-8-23)40-21-22-4-2-1-3-5-22/h1-13,15-16,18H,14,17,20-21H2,(H,37,39)
InChIKeyQGDYOHBMGNDRSG-UHFFFAOYSA-N
MW528.59 g/mol
LogP6.14
Rot. Bonds7

About 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012465) has the molecular formula C33H25FN4O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
PubChem CID146012465
Molecular FormulaC33H25FN4O2
Molecular Weight528.59 g/mol
Exact Mass528.20
IUPAC Name5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(OCc4ccccc4)cc3)c1-c1ccncc1)C(=O)NCC2
InChIInChI=1S/C33H25FN4O2/c34-27-9-6-25(26(18-27)19-35)20-38-29-14-17-37-33(39)31(29)30(32(38)24-12-15-36-16-13-24)23-7-10-28(11-8-23)40-21-22-4-2-1-3-5-22/h1-13,15-16,18H,14,17,20-21H2,(H,37,39)
InChIKeyQGDYOHBMGNDRSG-UHFFFAOYSA-N
XLogP6.14
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012465) is 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(OCc4ccccc4)cc3)c1-c1ccncc1)C(=O)NCC2.
What is the InChIKey of 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is QGDYOHBMGNDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O2/c34-27-9-6-25(26(18-27)19-35)20-38-29-14-17-37-33(39)31(29)30(32(38)24-12-15-36-16-13-24)23-7-10-28(11-8-23)40-21-22-4-2-1-3-5-22/h1-13,15-16,18H,14,17,20-21H2,(H,37,39).
What are the key properties of 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 528.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-oxo-3-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).