(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

C31H30F2N4O2 — CID 58581522

IUPAC(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C31H30F2N4O2/c1-4-19(2)30(38)35-27-17-34-29(26-8-6-5-7-20(26)3)37(31(27)39)18-21-13-24(33)16-25(14-21)36-12-11-22-15-23(32)9-10-28(22)36/h5-10,13-17,19H,4,11-12,18H2,1-3H3,(H,35,38)/t19-/m1/s1
InChIKeyNIDJMDRDTKICRY-LJQANCHMSA-N
MW528.60 g/mol
LogP6.22
Rot. Bonds7

About (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581522) has the molecular formula C31H30F2N4O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581522
Molecular FormulaC31H30F2N4O2
Molecular Weight528.60 g/mol
Exact Mass528.23
IUPAC Name(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C31H30F2N4O2/c1-4-19(2)30(38)35-27-17-34-29(26-8-6-5-7-20(26)3)37(31(27)39)18-21-13-24(33)16-25(14-21)36-12-11-22-15-23(32)9-10-28(22)36/h5-10,13-17,19H,4,11-12,18H2,1-3H3,(H,35,38)/t19-/m1/s1
InChIKeyNIDJMDRDTKICRY-LJQANCHMSA-N
XLogP6.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (CID 58581522) is (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1cnc(-c2ccccc2C)n(Cc2cc(F)cc(N3CCc4cc(F)ccc43)c2)c1=O.
What is the InChIKey of (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is NIDJMDRDTKICRY-LJQANCHMSA-N. The full InChI is InChI=1S/C31H30F2N4O2/c1-4-19(2)30(38)35-27-17-34-29(26-8-6-5-7-20(26)3)37(31(27)39)18-21-13-24(33)16-25(14-21)36-12-11-22-15-23(32)9-10-28(22)36/h5-10,13-17,19H,4,11-12,18H2,1-3H3,(H,35,38)/t19-/m1/s1.
What are the key properties of (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 528.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).