N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C26H27ClFN5O — CID 146370800

IUPACN-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(C)NC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ncc1Cl
InChIInChI=1S/C26H27ClFN5O/c1-15-9-23(30-14-22(15)27)17(3)33-26(34)20-11-18(13-31-25-5-4-8-29-25)10-19(12-20)21-6-7-24(28)32-16(21)2/h6-7,9-12,14,17H,4-5,8,13H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyPYLZSMLKKINSES-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.33
Rot. Bonds6

About N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370800) has the molecular formula C26H27ClFN5O and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
PubChem CID146370800
Molecular FormulaC26H27ClFN5O
Molecular Weight479.99 g/mol
Exact Mass479.19
IUPAC NameN-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C(C)NC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ncc1Cl
InChIInChI=1S/C26H27ClFN5O/c1-15-9-23(30-14-22(15)27)17(3)33-26(34)20-11-18(13-31-25-5-4-8-29-25)10-19(12-20)21-6-7-24(28)32-16(21)2/h6-7,9-12,14,17H,4-5,8,13H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyPYLZSMLKKINSES-UHFFFAOYSA-N
XLogP5.33
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide with MolForge

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Related Compounds

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CID 9865384
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
(3-Chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10024776
2-(4-(5-((6,7-Dichloro-1-oxo-1,2-dihydropyrrolo[1,2-a]pyrazin-4-yl)methyl)-2-fluorobenzoyl)piperazin-1-yl)nicotinonitrile
CID 46229851
2''-(2-Chlorophenylamino)-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46901544
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 49819085
N-[3-[(1s,3s,6s)-5-Azanyl-3-Methyl-4-Azabicyclo[4.1.0]hept-4-En-3-Yl]-4-Fluoranyl-Phenyl]-5-Chloranyl-Pyridine-2-Carboxamide
CID 71571523
N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 71449971
N-[(3,5-dichlorophenyl)methyl]-3-[(3-methyl-2-oxoimidazol-1-yl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
CID 168283338
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(fluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10364325
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 11749459

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370800) is N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is Cc1cc(C(C)NC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ncc1Cl.
What is the InChIKey of N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The InChIKey is PYLZSMLKKINSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O/c1-15-9-23(30-14-22(15)27)17(3)33-26(34)20-11-18(13-31-25-5-4-8-29-25)10-19(12-20)21-6-7-24(28)32-16(21)2/h6-7,9-12,14,17H,4-5,8,13H2,1-3H3,(H,29,31)(H,33,34).
What are the key properties of N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 479.99 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).