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

C29H33FN4O3 — CID 146012424

IUPACN-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)c3c(n2CC2CCOCC2)CCNC3=O)ccn1
InChIInChI=1S/C29H33FN4O3/c1-18(2)15-25(35)33-24-16-21(7-11-31-24)28-26(20-3-5-22(30)6-4-20)27-23(8-12-32-29(27)36)34(28)17-19-9-13-37-14-10-19/h3-7,11,16,18-19H,8-10,12-15,17H2,1-2H3,(H,32,36)(H,31,33,35)
InChIKeyKBZOEIZNHZJABS-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.05
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]-3-methylbutanamide

N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-3-methylbutanamide (PubChem CID 146012424) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID146012424
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
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]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)c3c(n2CC2CCOCC2)CCNC3=O)ccn1
InChIInChI=1S/C29H33FN4O3/c1-18(2)15-25(35)33-24-16-21(7-11-31-24)28-26(20-3-5-22(30)6-4-20)27-23(8-12-32-29(27)36)34(28)17-19-9-13-37-14-10-19/h3-7,11,16,18-19H,8-10,12-15,17H2,1-2H3,(H,32,36)(H,31,33,35)
InChIKeyKBZOEIZNHZJABS-UHFFFAOYSA-N
XLogP5.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-methylbutanamide 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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 146012424) 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]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(C)CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)c3c(n2CC2CCOCC2)CCNC3=O)ccn1.
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]-3-methylbutanamide?
The InChIKey is KBZOEIZNHZJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-18(2)15-25(35)33-24-16-21(7-11-31-24)28-26(20-3-5-22(30)6-4-20)27-23(8-12-32-29(27)36)34(28)17-19-9-13-37-14-10-19/h3-7,11,16,18-19H,8-10,12-15,17H2,1-2H3,(H,32,36)(H,31,33,35).
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]-3-methylbutanamide?
N-[4-[3-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-3-methylbutanamide has a molecular weight of 504.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-methylbutanamide is sourced from PubChem (CID 146012424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).