(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

C34H32F4N4O3 — CID 58581593

IUPAC(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H32F4N4O3/c1-4-20(3)32(44)40-31-33(45)42(29(18-39-31)22-7-6-8-24(15-22)30(43)5-2)19-21-13-25(34(36,37)38)17-27(14-21)41-12-11-23-16-26(35)9-10-28(23)41/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,39,40,44)/t20-/m1/s1
InChIKeyPUHVLOGFZKDBSF-HXUWFJFHSA-N
MW620.65 g/mol
LogP7.39
Rot. Bonds9

About (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide

(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (PubChem CID 58581593) has the molecular formula C34H32F4N4O3 and a molecular weight of 620.65 g/mol. Its IUPAC name is (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
PubChem CID58581593
Molecular FormulaC34H32F4N4O3
Molecular Weight620.65 g/mol
Exact Mass620.24
IUPAC Name(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)CC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H32F4N4O3/c1-4-20(3)32(44)40-31-33(45)42(29(18-39-31)22-7-6-8-24(15-22)30(43)5-2)19-21-13-25(34(36,37)38)17-27(14-21)41-12-11-23-16-26(35)9-10-28(23)41/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,39,40,44)/t20-/m1/s1
InChIKeyPUHVLOGFZKDBSF-HXUWFJFHSA-N
XLogP7.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide with MolForge

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Related Compounds

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CID 56928863
N-[4-(3,5-dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl]-4-fluorobenzamide
CID 53118396
N-[4-(3,5-Dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-YL]-3-fluorobenzamide
CID 53118397
4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852670
3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide
CID 25106652
3-[1-[[3-fluoro-5-(5-fluoro-2,3-dihydroindol-1-yl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N,N-dimethylbenzamide
CID 25106653
3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-(2-methylpropyl)benzamide
CID 25109284
(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
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
3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2R)-2-methylbutanoyl]amino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
CID 58581559
(2R)-N-[4-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide
CID 58581563

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide (CID 58581593) is (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide is CCC(=O)c1cccc(-c2cnc(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-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
The InChIKey is PUHVLOGFZKDBSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H32F4N4O3/c1-4-20(3)32(44)40-31-33(45)42(29(18-39-31)22-7-6-8-24(15-22)30(43)5-2)19-21-13-25(34(36,37)38)17-27(14-21)41-12-11-23-16-26(35)9-10-28(23)41/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,39,40,44)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide?
(2R)-N-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-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-[4-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-oxo-5-(3-propanoylphenyl)pyrazin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58581593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).