3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide

C32H30F4N6O3 — CID 59510659

IUPAC3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H30F4N6O3/c1-18(37-2)29(43)40-28-31(45)42(27(16-39-28)20-5-4-6-22(13-20)30(44)38-3)17-19-11-23(32(34,35)36)15-25(12-19)41-10-9-21-14-24(33)7-8-26(21)41/h4-8,11-16,18,37H,9-10,17H2,1-3H3,(H,38,44)(H,39,40,43)/t18-/m0/s1
InChIKeyDQLPKHRFRLUADW-SFHVURJKSA-N
MW622.62 g/mol
LogP4.72
Rot. Bonds8

About 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide

3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (PubChem CID 59510659) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
PubChem CID59510659
Molecular FormulaC32H30F4N6O3
Molecular Weight622.62 g/mol
Exact Mass622.23
IUPAC Name3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H30F4N6O3/c1-18(37-2)29(43)40-28-31(45)42(27(16-39-28)20-5-4-6-22(13-20)30(44)38-3)17-19-11-23(32(34,35)36)15-25(12-19)41-10-9-21-14-24(33)7-8-26(21)41/h4-8,11-16,18,37H,9-10,17H2,1-3H3,(H,38,44)(H,39,40,43)/t18-/m0/s1
InChIKeyDQLPKHRFRLUADW-SFHVURJKSA-N
XLogP4.72
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.62
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide 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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (CID 59510659) is 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(N3CCc4cc(F)ccc43)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
The InChIKey is DQLPKHRFRLUADW-SFHVURJKSA-N. The full InChI is InChI=1S/C32H30F4N6O3/c1-18(37-2)29(43)40-28-31(45)42(27(16-39-28)20-5-4-6-22(13-20)30(44)38-3)17-19-11-23(32(34,35)36)15-25(12-19)41-10-9-21-14-24(33)7-8-26(21)41/h4-8,11-16,18,37H,9-10,17H2,1-3H3,(H,38,44)(H,39,40,43)/t18-/m0/s1.
What are the key properties of 3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?
3-[1-[[3-(5-fluoro-2,3-dihydroindol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide has a molecular weight of 622.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59510659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).