4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide

C26H25FN4O4S — CID 71292439

IUPAC4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
SMILESCC1CC(SCC(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)C(=O)O1
InChIInChI=1S/C26H25FN4O4S/c1-15-9-23(26(34)35-15)36-14-24(32)30-19-4-2-3-16(10-19)20-11-17(5-6-18(20)12-28)25(33)31-22-7-8-29-13-21(22)27/h2-8,10-11,13,15,23H,9,12,14,28H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyVPAMVPVRRMBESQ-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.97
Rot. Bonds8

About 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide (PubChem CID 71292439) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
PubChem CID71292439
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
SMILESCC1CC(SCC(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)C(=O)O1
InChIInChI=1S/C26H25FN4O4S/c1-15-9-23(26(34)35-15)36-14-24(32)30-19-4-2-3-16(10-19)20-11-17(5-6-18(20)12-28)25(33)31-22-7-8-29-13-21(22)27/h2-8,10-11,13,15,23H,9,12,14,28H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyVPAMVPVRRMBESQ-UHFFFAOYSA-N
XLogP3.97
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide with MolForge

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Related Compounds

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
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-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
CID 71140506
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
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
4-bromo-3-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 103871197

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide (CID 71292439) is 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide is CC1CC(SCC(=O)Nc2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)C(=O)O1.
What is the InChIKey of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide?
The InChIKey is VPAMVPVRRMBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-15-9-23(26(34)35-15)36-14-24(32)30-19-4-2-3-16(10-19)20-11-17(5-6-18(20)12-28)25(33)31-22-7-8-29-13-21(22)27/h2-8,10-11,13,15,23H,9,12,14,28H2,1H3,(H,30,32)(H,29,31,33).
What are the key properties of 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide?
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-methyl-2-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide is sourced from PubChem (CID 71292439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).