N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide

C32H31FN4O4 — CID 146012420

IUPACN-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)c4c(n3CC3CCOCC3)CCNC4=O)ccn2)cc1
InChIInChI=1S/C32H31FN4O4/c1-40-25-8-4-22(5-9-25)31(38)36-27-18-23(10-14-34-27)30-28(21-2-6-24(33)7-3-21)29-26(11-15-35-32(29)39)37(30)19-20-12-16-41-17-13-20/h2-10,14,18,20H,11-13,15-17,19H2,1H3,(H,35,39)(H,34,36,38)
InChIKeyXLKDZDRTUBCFKC-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.33
Rot. Bonds7

About N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide

N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide (PubChem CID 146012420) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide
PubChem CID146012420
Molecular FormulaC32H31FN4O4
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC NameN-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)c4c(n3CC3CCOCC3)CCNC4=O)ccn2)cc1
InChIInChI=1S/C32H31FN4O4/c1-40-25-8-4-22(5-9-25)31(38)36-27-18-23(10-14-34-27)30-28(21-2-6-24(33)7-3-21)29-26(11-15-35-32(29)39)37(30)19-20-12-16-41-17-13-20/h2-10,14,18,20H,11-13,15-17,19H2,1H3,(H,35,39)(H,34,36,38)
InChIKeyXLKDZDRTUBCFKC-UHFFFAOYSA-N
XLogP5.33
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide (CID 146012420) is N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)c4c(n3CC3CCOCC3)CCNC4=O)ccn2)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide?
The InChIKey is XLKDZDRTUBCFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-40-25-8-4-22(5-9-25)31(38)36-27-18-23(10-14-34-27)30-28(21-2-6-24(33)7-3-21)29-26(11-15-35-32(29)39)37(30)19-20-12-16-41-17-13-20/h2-10,14,18,20H,11-13,15-17,19H2,1H3,(H,35,39)(H,34,36,38).
What are the key properties of N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide?
N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide has a molecular weight of 554.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 146012420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).