N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide

C31H37FN6O4 — CID 22057995

IUPACN-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C31H37FN6O4/c1-22-3-5-26(35-31(40)24-17-25(32)19-27(18-24)38-11-15-42-16-12-38)20-28(22)36-30(39)23-4-6-29(34-21-23)33-7-2-8-37-9-13-41-14-10-37/h3-6,17-21H,2,7-16H2,1H3,(H,33,34)(H,35,40)(H,36,39)
InChIKeyOGHAZVONSVLVRB-UHFFFAOYSA-N
MW576.67 g/mol
LogP4.00
Rot. Bonds10

About N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide

N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide (PubChem CID 22057995) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide
PubChem CID22057995
Molecular FormulaC31H37FN6O4
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC NameN-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(NCCCN2CCOCC2)nc1
InChIInChI=1S/C31H37FN6O4/c1-22-3-5-26(35-31(40)24-17-25(32)19-27(18-24)38-11-15-42-16-12-38)20-28(22)36-30(39)23-4-6-29(34-21-23)33-7-2-8-37-9-13-41-14-10-37/h3-6,17-21H,2,7-16H2,1H3,(H,33,34)(H,35,40)(H,36,39)
InChIKeyOGHAZVONSVLVRB-UHFFFAOYSA-N
XLogP4.00
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide (CID 22057995) is N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(NCCCN2CCOCC2)nc1.
What is the InChIKey of N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide?
The InChIKey is OGHAZVONSVLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-22-3-5-26(35-31(40)24-17-25(32)19-27(18-24)38-11-15-42-16-12-38)20-28(22)36-30(39)23-4-6-29(34-21-23)33-7-2-8-37-9-13-41-14-10-37/h3-6,17-21H,2,7-16H2,1H3,(H,33,34)(H,35,40)(H,36,39).
What are the key properties of N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide?
N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-6-(3-morpholin-4-ylpropylamino)pyridine-3-carboxamide is sourced from PubChem (CID 22057995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).