N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide

C37H32FN9O4 — CID 87455354

IUPACN-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCCn1c(NC(C)=O)nc2c(Oc3ccc4c(c3)nc(Nc3ccc(C)c(-c5ccnc(F)c5)c3)n4C)c(ONC(=O)c3ccccn3)ccc21
InChIInChI=1S/C37H32FN9O4/c1-5-47-30-13-14-31(51-45-35(49)27-8-6-7-16-39-27)34(33(30)44-37(47)41-22(3)48)50-25-11-12-29-28(20-25)43-36(46(29)4)42-24-10-9-21(2)26(19-24)23-15-17-40-32(38)18-23/h6-20H,5H2,1-4H3,(H,42,43)(H,45,49)(H,41,44,48)
InChIKeyPTVQSKXICVNAJB-UHFFFAOYSA-N
MW685.72 g/mol
LogP7.07
Rot. Bonds10

About N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide

N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 87455354) has the molecular formula C37H32FN9O4 and a molecular weight of 685.72 g/mol. Its IUPAC name is N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide
PubChem CID87455354
Molecular FormulaC37H32FN9O4
Molecular Weight685.72 g/mol
Exact Mass685.26
IUPAC NameN-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCCn1c(NC(C)=O)nc2c(Oc3ccc4c(c3)nc(Nc3ccc(C)c(-c5ccnc(F)c5)c3)n4C)c(ONC(=O)c3ccccn3)ccc21
InChIInChI=1S/C37H32FN9O4/c1-5-47-30-13-14-31(51-45-35(49)27-8-6-7-16-39-27)34(33(30)44-37(47)41-22(3)48)50-25-11-12-29-28(20-25)43-36(46(29)4)42-24-10-9-21(2)26(19-24)23-15-17-40-32(38)18-23/h6-20H,5H2,1-4H3,(H,42,43)(H,45,49)(H,41,44,48)
InChIKeyPTVQSKXICVNAJB-UHFFFAOYSA-N
XLogP7.07
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.72
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide (CID 87455354) is N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide is CCn1c(NC(C)=O)nc2c(Oc3ccc4c(c3)nc(Nc3ccc(C)c(-c5ccnc(F)c5)c3)n4C)c(ONC(=O)c3ccccn3)ccc21.
What is the InChIKey of N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide?
The InChIKey is PTVQSKXICVNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN9O4/c1-5-47-30-13-14-31(51-45-35(49)27-8-6-7-16-39-27)34(33(30)44-37(47)41-22(3)48)50-25-11-12-29-28(20-25)43-36(46(29)4)42-24-10-9-21(2)26(19-24)23-15-17-40-32(38)18-23/h6-20H,5H2,1-4H3,(H,42,43)(H,45,49)(H,41,44,48).
What are the key properties of N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide?
N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 685.72 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetamido-1-ethyl-4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxybenzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 87455354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).