4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide

C31H27FN4O3S — CID 126737919

IUPAC4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2ccc(SC3CCCC3=O)cc2)c1
InChIInChI=1S/C31H27FN4O3S/c32-26-18-34-14-13-27(26)36-31(39)21-7-8-22(17-33)25(16-21)20-3-1-4-23(15-20)35-30(38)19-9-11-24(12-10-19)40-29-6-2-5-28(29)37/h1,3-4,7-16,18,29H,2,5-6,17,33H2,(H,35,38)(H,34,36,39)
InChIKeyMZGNWMZQNICOCQ-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.06
Rot. Bonds8

About 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide (PubChem CID 126737919) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
PubChem CID126737919
Molecular FormulaC31H27FN4O3S
Molecular Weight554.65 g/mol
Exact Mass554.18
IUPAC Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2ccc(SC3CCCC3=O)cc2)c1
InChIInChI=1S/C31H27FN4O3S/c32-26-18-34-14-13-27(26)36-31(39)21-7-8-22(17-33)25(16-21)20-3-1-4-23(15-20)35-30(38)19-9-11-24(12-10-19)40-29-6-2-5-28(29)37/h1,3-4,7-16,18,29H,2,5-6,17,33H2,(H,35,38)(H,34,36,39)
InChIKeyMZGNWMZQNICOCQ-UHFFFAOYSA-N
XLogP6.06
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide with MolForge

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Related Compounds

4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
CID 78318969
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292439
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
CID 71140506
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
2-(1-adamantyl)ethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]acetate
CID 71135717
methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
CID 149474831
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
(E)-3-[3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]phenyl]prop-2-enethioic S-acid
CID 89287279
propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 161008518

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide (CID 126737919) is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2ccc(SC3CCCC3=O)cc2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide?
The InChIKey is MZGNWMZQNICOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c32-26-18-34-14-13-27(26)36-31(39)21-7-8-22(17-33)25(16-21)20-3-1-4-23(15-20)35-30(38)19-9-11-24(12-10-19)40-29-6-2-5-28(29)37/h1,3-4,7-16,18,29H,2,5-6,17,33H2,(H,35,38)(H,34,36,39).
What are the key properties of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide?
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide has a molecular weight of 554.65 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 126737919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).