(2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide

C34H32F4N4O3 — CID 58581616

About (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581616) has the molecular formula C34H32F4N4O3 and a molecular weight of 620.65 g/mol. Its IUPAC name is (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide
• PubChem CID: 58581616
• Molecular Formula: C34H32F4N4O3
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.24
• IUPAC Name: (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide
• SMILES: CCC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C34H32F4N4O3/c1-4-20(3)32(44)40-28-18-39-31(24-8-6-7-23(15-24)30(43)5-2)42(33(28)45)19-21-13-25(34(36,37)38)17-27(14-21)41-12-11-22-16-26(35)9-10-29(22)41/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,40,44)/t20-/m1/s1
• InChIKey: QLFZJHFBGKWUGB-HXUWFJFHSA-N
• XLogP: 7.39
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide (CID 58581616) is (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide is CCC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1.

What is the InChIKey of (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide?

The InChIKey is QLFZJHFBGKWUGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H32F4N4O3/c1-4-20(3)32(44)40-28-18-39-31(24-8-6-7-23(15-24)30(43)5-2)42(33(28)45)19-21-13-25(34(36,37)38)17-27(14-21)41-12-11-22-16-26(35)9-10-29(22)41/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,40,44)/t20-/m1/s1.

What are the key properties of (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide?

(2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 620.65 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-6-oxo-2-(3-propanoylphenyl)pyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).