N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide

C26H21ClFN5O3 — CID 10185663

IUPACN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide
SMILESC#Cc1cc(OC)c(NC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C26H21ClFN5O3/c1-4-15-11-19(26(35)31-22-8-6-17(27)14-30-22)23(21(12-15)36-3)32-25(34)18-7-5-16(13-20(18)28)24-29-9-10-33(24)2/h1,5-8,11-14H,9-10H2,2-3H3,(H,32,34)(H,30,31,35)
InChIKeyOWASTDSJHYMROZ-UHFFFAOYSA-N
MW505.94 g/mol
LogP4.06
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 10185663) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide
PubChem CID10185663
Molecular FormulaC26H21ClFN5O3
Molecular Weight505.94 g/mol
Exact Mass505.13
IUPAC NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide
SMILESC#Cc1cc(OC)c(NC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C26H21ClFN5O3/c1-4-15-11-19(26(35)31-22-8-6-17(27)14-30-22)23(21(12-15)36-3)32-25(34)18-7-5-16(13-20(18)28)24-29-9-10-33(24)2/h1,5-8,11-14H,9-10H2,2-3H3,(H,32,34)(H,30,31,35)
InChIKeyOWASTDSJHYMROZ-UHFFFAOYSA-N
XLogP4.06
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide (CID 10185663) is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide is C#Cc1cc(OC)c(NC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is OWASTDSJHYMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c1-4-15-11-19(26(35)31-22-8-6-17(27)14-30-22)23(21(12-15)36-3)32-25(34)18-7-5-16(13-20(18)28)24-29-9-10-33(24)2/h1,5-8,11-14H,9-10H2,2-3H3,(H,32,34)(H,30,31,35).
What are the key properties of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide?
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 505.94 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 10185663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).