3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

C32H33F2N5O3 — CID 71094000

IUPAC3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cnc(NC(C)[C@H](C)NC)c(=O)n2Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C32H33F2N5O3/c1-18-6-7-23(31(41)36-5)15-27(18)28-16-37-30(38-20(3)19(2)35-4)32(42)39(28)17-21-12-24(14-26(34)13-21)29(40)22-8-10-25(33)11-9-22/h6-16,19-20,35H,17H2,1-5H3,(H,36,41)(H,37,38)/t19-,20?/m0/s1
InChIKeyPAYVNDBRZSUBKN-XJDOXCRVSA-N
MW573.64 g/mol
LogP4.54
Rot. Bonds10

About 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide

3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (PubChem CID 71094000) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
PubChem CID71094000
Molecular FormulaC32H33F2N5O3
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2cnc(NC(C)[C@H](C)NC)c(=O)n2Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C32H33F2N5O3/c1-18-6-7-23(31(41)36-5)15-27(18)28-16-37-30(38-20(3)19(2)35-4)32(42)39(28)17-21-12-24(14-26(34)13-21)29(40)22-8-10-25(33)11-9-22/h6-16,19-20,35H,17H2,1-5H3,(H,36,41)(H,37,38)/t19-,20?/m0/s1
InChIKeyPAYVNDBRZSUBKN-XJDOXCRVSA-N
XLogP4.54
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide (CID 71094000) is 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2cnc(NC(C)[C@H](C)NC)c(=O)n2Cc2cc(F)cc(C(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
The InChIKey is PAYVNDBRZSUBKN-XJDOXCRVSA-N. The full InChI is InChI=1S/C32H33F2N5O3/c1-18-6-7-23(31(41)36-5)15-27(18)28-16-37-30(38-20(3)19(2)35-4)32(42)39(28)17-21-12-24(14-26(34)13-21)29(40)22-8-10-25(33)11-9-22/h6-16,19-20,35H,17H2,1-5H3,(H,36,41)(H,37,38)/t19-,20?/m0/s1.
What are the key properties of 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide?
3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 573.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-fluoro-5-(4-fluorobenzoyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)butan-2-yl]amino]-6-oxopyrazin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 71094000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).