3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane

C29H35FN4O3 — CID 178157985

IUPAC3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane
SMILESCC(C)(O)c1cccc(NC(=O)CNC(=O)c2cccc(Nc3ccncc3F)c2)c1.CC1CCCC1
InChIInChI=1S/C23H23FN4O3.C6H12/c1-23(2,31)16-6-4-8-18(12-16)28-21(29)14-26-22(30)15-5-3-7-17(11-15)27-20-9-10-25-13-19(20)24;1-6-4-2-3-5-6/h3-13,31H,14H2,1-2H3,(H,25,27)(H,26,30)(H,28,29);6H,2-5H2,1H3
InChIKeyHQXPZQLTEFCKGP-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.76
Rot. Bonds7

About 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane

3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane (PubChem CID 178157985) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane.

Molecular Properties

Compound Name3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane
PubChem CID178157985
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane
SMILESCC(C)(O)c1cccc(NC(=O)CNC(=O)c2cccc(Nc3ccncc3F)c2)c1.CC1CCCC1
InChIInChI=1S/C23H23FN4O3.C6H12/c1-23(2,31)16-6-4-8-18(12-16)28-21(29)14-26-22(30)15-5-3-7-17(11-15)27-20-9-10-25-13-19(20)24;1-6-4-2-3-5-6/h3-13,31H,14H2,1-2H3,(H,25,27)(H,26,30)(H,28,29);6H,2-5H2,1H3
InChIKeyHQXPZQLTEFCKGP-UHFFFAOYSA-N
XLogP5.76
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane with MolForge

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Related Compounds

N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
CID 178157636
N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
CID 178157559
N-[3-cyclopentyl-1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
CID 178157612
N-[3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
CID 178157914
N-[2-(3-acetylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705505
N-[3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55633445
3-[[2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54842854
N-[2-(3-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705521
N-tert-butyl-3-[[2-(cyclohexylamino)acetyl]amino]benzamide
CID 54816609
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
N-[(2S)-1-[[(Z,2R)-4-amino-3-(methyliminomethyl)but-3-en-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide;molecular hydrogen
CID 178157990
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane?
The IUPAC name of 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane (CID 178157985) is 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane.
What is the SMILES notation for 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane?
The canonical SMILES for 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane is CC(C)(O)c1cccc(NC(=O)CNC(=O)c2cccc(Nc3ccncc3F)c2)c1.CC1CCCC1.
What is the InChIKey of 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane?
The InChIKey is HQXPZQLTEFCKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3.C6H12/c1-23(2,31)16-6-4-8-18(12-16)28-21(29)14-26-22(30)15-5-3-7-17(11-15)27-20-9-10-25-13-19(20)24;1-6-4-2-3-5-6/h3-13,31H,14H2,1-2H3,(H,25,27)(H,26,30)(H,28,29);6H,2-5H2,1H3.
What are the key properties of 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane?
3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane has a molecular weight of 506.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-pyridinyl)amino]-N-[2-[3-(2-hydroxypropan-2-yl)anilino]-2-oxoethyl]benzamide;methylcyclopentane is sourced from PubChem (CID 178157985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).