3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

C34H32F4N4O3 — CID 89266156

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
SMILESC=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)[C@H](C)NC
InChIInChI=1S/C34H32F4N4O3/c1-19-27(7-6-8-28(19)32(44)40-5)30-14-13-29(41-21(3)20(2)39-4)33(45)42(30)18-22-15-24(17-25(16-22)34(36,37)38)31(43)23-9-11-26(35)12-10-23/h6-17,20,39,41H,3,18H2,1-2,4-5H3,(H,40,44)/t20-/m0/s1
InChIKeyOKRGMWRCPFJDRV-FQEVSTJZSA-N
MW620.65 g/mol
LogP6.15
Rot. Bonds10

About 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (PubChem CID 89266156) has the molecular formula C34H32F4N4O3 and a molecular weight of 620.65 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
PubChem CID89266156
Molecular FormulaC34H32F4N4O3
Molecular Weight620.65 g/mol
Exact Mass620.24
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
SMILESC=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)[C@H](C)NC
InChIInChI=1S/C34H32F4N4O3/c1-19-27(7-6-8-28(19)32(44)40-5)30-14-13-29(41-21(3)20(2)39-4)33(45)42(30)18-22-15-24(17-25(16-22)34(36,37)38)31(43)23-9-11-26(35)12-10-23/h6-17,20,39,41H,3,18H2,1-2,4-5H3,(H,40,44)/t20-/m0/s1
InChIKeyOKRGMWRCPFJDRV-FQEVSTJZSA-N
XLogP6.15
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (CID 89266156) is 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is C=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cc(C(=O)c3ccc(F)cc3)cc(C(F)(F)F)c2)c1=O)[C@H](C)NC.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?
The InChIKey is OKRGMWRCPFJDRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H32F4N4O3/c1-19-27(7-6-8-28(19)32(44)40-5)30-14-13-29(41-21(3)20(2)39-4)33(45)42(30)18-22-15-24(17-25(16-22)34(36,37)38)31(43)23-9-11-26(35)12-10-23/h6-17,20,39,41H,3,18H2,1-2,4-5H3,(H,40,44)/t20-/m0/s1.
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide has a molecular weight of 620.65 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(4-fluorobenzoyl)-5-(trifluoromethyl)phenyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 89266156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).