3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide

C34H33F4N5O3 — CID 58581524

IUPAC3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C34H33F4N5O3/c1-5-20(2)31(44)40-28-18-39-30(23-7-6-8-24(15-23)32(45)41(3)4)43(33(28)46)19-21-13-25(34(36,37)38)17-27(14-21)42-12-11-22-16-26(35)9-10-29(22)42/h6-10,13-18,20H,5,11-12,19H2,1-4H3,(H,40,44)/t20-/m1/s1
InChIKeyAYWYDBNZNSZDDB-HXUWFJFHSA-N
MW635.66 g/mol
LogP6.50
Rot. Bonds8

About 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide

3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide (PubChem CID 58581524) has the molecular formula C34H33F4N5O3 and a molecular weight of 635.66 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide
PubChem CID58581524
Molecular FormulaC34H33F4N5O3
Molecular Weight635.66 g/mol
Exact Mass635.25
IUPAC Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C34H33F4N5O3/c1-5-20(2)31(44)40-28-18-39-30(23-7-6-8-24(15-23)32(45)41(3)4)43(33(28)46)19-21-13-25(34(36,37)38)17-27(14-21)42-12-11-22-16-26(35)9-10-29(22)42/h6-10,13-18,20H,5,11-12,19H2,1-4H3,(H,40,44)/t20-/m1/s1
InChIKeyAYWYDBNZNSZDDB-HXUWFJFHSA-N
XLogP6.50
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide (CID 58581524) is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide is CC[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is AYWYDBNZNSZDDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H33F4N5O3/c1-5-20(2)31(44)40-28-18-39-30(23-7-6-8-24(15-23)32(45)41(3)4)43(33(28)46)19-21-13-25(34(36,37)38)17-27(14-21)42-12-11-22-16-26(35)9-10-29(22)42/h6-10,13-18,20H,5,11-12,19H2,1-4H3,(H,40,44)/t20-/m1/s1.
What are the key properties of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide?
3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 635.66 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrimidin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58581524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).