3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide

C31H29FN4O4 — CID 25106829

IUPAC3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cccc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C31H29FN4O4/c1-19(33-2)29(38)35-26-14-15-27(22-7-5-9-24(17-22)30(39)34-3)36(31(26)40)18-20-6-4-8-23(16-20)28(37)21-10-12-25(32)13-11-21/h4-17,19,33H,18H2,1-3H3,(H,34,39)(H,35,38)/t19-/m0/s1
InChIKeyWVCCMJDMRYTUIG-IBGZPJMESA-N
MW540.60 g/mol
LogP3.84
Rot. Bonds9

About 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide

3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide (PubChem CID 25106829) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide
PubChem CID25106829
Molecular FormulaC31H29FN4O4
Molecular Weight540.60 g/mol
Exact Mass540.22
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cccc(C(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C31H29FN4O4/c1-19(33-2)29(38)35-26-14-15-27(22-7-5-9-24(17-22)30(39)34-3)36(31(26)40)18-20-6-4-8-23(16-20)28(37)21-10-12-25(32)13-11-21/h4-17,19,33H,18H2,1-3H3,(H,34,39)(H,35,38)/t19-/m0/s1
InChIKeyWVCCMJDMRYTUIG-IBGZPJMESA-N
XLogP3.84
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.84
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)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide (CID 25106829) is 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cccc(C(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
The InChIKey is WVCCMJDMRYTUIG-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-19(33-2)29(38)35-26-14-15-27(22-7-5-9-24(17-22)30(39)34-3)36(31(26)40)18-20-6-4-8-23(16-20)28(37)21-10-12-25(32)13-11-21/h4-17,19,33H,18H2,1-3H3,(H,34,39)(H,35,38)/t19-/m0/s1.
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide has a molecular weight of 540.60 g/mol, XLogP of 3.84, 9 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)phenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 25106829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).