4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C32H32FN7O3 — CID 22040699

IUPAC4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
InChIInChI=1S/C32H32FN7O3/c1-21-3-4-23(18-26(21)22-7-9-35-30(33)17-22)37-32-38-27-19-24(5-6-29(27)39(32)2)43-25-8-10-34-28(20-25)31(41)36-11-12-40-13-15-42-16-14-40/h3-10,17-20H,11-16H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyLMBNHUCPRWXSFI-UHFFFAOYSA-N
MW581.65 g/mol
LogP5.08
Rot. Bonds9

About 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 22040699) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
PubChem CID22040699
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
InChIInChI=1S/C32H32FN7O3/c1-21-3-4-23(18-26(21)22-7-9-35-30(33)17-22)37-32-38-27-19-24(5-6-29(27)39(32)2)43-25-8-10-34-28(20-25)31(41)36-11-12-40-13-15-42-16-14-40/h3-10,17-20H,11-16H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyLMBNHUCPRWXSFI-UHFFFAOYSA-N
XLogP5.08
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 22040699) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.
What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is LMBNHUCPRWXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-21-3-4-23(18-26(21)22-7-9-35-30(33)17-22)37-32-38-27-19-24(5-6-29(27)39(32)2)43-25-8-10-34-28(20-25)31(41)36-11-12-40-13-15-42-16-14-40/h3-10,17-20H,11-16H2,1-2H3,(H,36,41)(H,37,38).
What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).