1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide

C29H22F2N4O4 — CID 127050119

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide
SMILESO=C1Cc2cc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)ccc2N1
InChIInChI=1S/C29H22F2N4O4/c30-22-10-8-17(13-23(22)31)16-35-12-4-7-21(29(35)39)27(37)34-26(18-5-2-1-3-6-18)28(38)32-20-9-11-24-19(14-20)15-25(36)33-24/h1-14,26H,15-16H2,(H,32,38)(H,33,36)(H,34,37)/t26-/m1/s1
InChIKeyAFHGQEQVSSTJSS-AREMUKBSSA-N
MW528.52 g/mol
LogP3.78
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide (PubChem CID 127050119) has the molecular formula C29H22F2N4O4 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide
PubChem CID127050119
Molecular FormulaC29H22F2N4O4
Molecular Weight528.52 g/mol
Exact Mass528.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide
SMILESO=C1Cc2cc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)ccc2N1
InChIInChI=1S/C29H22F2N4O4/c30-22-10-8-17(13-23(22)31)16-35-12-4-7-21(29(35)39)27(37)34-26(18-5-2-1-3-6-18)28(38)32-20-9-11-24-19(14-20)15-25(36)33-24/h1-14,26H,15-16H2,(H,32,38)(H,33,36)(H,34,37)/t26-/m1/s1
InChIKeyAFHGQEQVSSTJSS-AREMUKBSSA-N
XLogP3.78
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide (CID 127050119) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide is O=C1Cc2cc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)ccc2N1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide?
The InChIKey is AFHGQEQVSSTJSS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H22F2N4O4/c30-22-10-8-17(13-23(22)31)16-35-12-4-7-21(29(35)39)27(37)34-26(18-5-2-1-3-6-18)28(38)32-20-9-11-24-19(14-20)15-25(36)33-24/h1-14,26H,15-16H2,(H,32,38)(H,33,36)(H,34,37)/t26-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 127050119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).