4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide

C30H24F2N4O4S — CID 78318969

IUPAC4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(SC3CCOC3=O)cc2F)c1
InChIInChI=1S/C30H24F2N4O4S/c31-23-14-21(41-27-9-11-40-30(27)39)6-7-25(23)35-28(37)18-3-1-2-17(12-18)22-13-19(4-5-20(22)15-33)29(38)36-26-8-10-34-16-24(26)32/h1-8,10,12-14,16,27H,9,11,15,33H2,(H,35,37)(H,34,36,38)
InChIKeyFDMWAVWLRCSEHJ-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.40
Rot. Bonds8

About 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide

4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide (PubChem CID 78318969) has the molecular formula C30H24F2N4O4S and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
PubChem CID78318969
Molecular FormulaC30H24F2N4O4S
Molecular Weight574.61 g/mol
Exact Mass574.15
IUPAC Name4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(SC3CCOC3=O)cc2F)c1
InChIInChI=1S/C30H24F2N4O4S/c31-23-14-21(41-27-9-11-40-30(27)39)6-7-25(23)35-28(37)18-3-1-2-17(12-18)22-13-19(4-5-20(22)15-33)29(38)36-26-8-10-34-16-24(26)32/h1-8,10,12-14,16,27H,9,11,15,33H2,(H,35,37)(H,34,36,38)
InChIKeyFDMWAVWLRCSEHJ-UHFFFAOYSA-N
XLogP5.40
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-methyl-4-[(2-oxooxolan-3-yl)amino]phenyl]carbamoyl]phenyl]benzamide
CID 78319031
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[4-(2-oxocyclopentyl)sulfanylbenzoyl]amino]phenyl]benzamide
CID 126737919
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-[[2-(5-oxooxolan-3-yl)sulfanylacetyl]amino]phenyl]benzamide
CID 71292493
4-(aminomethyl)-3-[3-[2-(2-oxooxolan-3-yl)sulfanylethylamino]phenyl]-N-pyridin-4-ylbenzamide
CID 53379696
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
methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
CID 149474831
4-(aminomethyl)-3-[3-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidine-1-carbonyl]phenyl]-N-pyridin-4-ylbenzamide
CID 71115564
4-(aminomethyl)-N-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-3-[3-[[3-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]benzamide
CID 126737924
cyclopentylmethyl 2-[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenoxy]acetate
CID 71140506
[(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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide?
The IUPAC name of 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide (CID 78318969) is 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide.
What is the SMILES notation for 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide?
The canonical SMILES for 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(SC3CCOC3=O)cc2F)c1.
What is the InChIKey of 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide?
The InChIKey is FDMWAVWLRCSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O4S/c31-23-14-21(41-27-9-11-40-30(27)39)6-7-25(23)35-28(37)18-3-1-2-17(12-18)22-13-19(4-5-20(22)15-33)29(38)36-26-8-10-34-16-24(26)32/h1-8,10,12-14,16,27H,9,11,15,33H2,(H,35,37)(H,34,36,38).
What are the key properties of 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide?
4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide has a molecular weight of 574.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-[3-[[2-fluoro-4-(2-oxooxolan-3-yl)sulfanylphenyl]carbamoyl]phenyl]-N-(3-fluoro-4-pyridinyl)benzamide is sourced from PubChem (CID 78318969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).