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

C32H32FN7O2 — CID 22040667

IUPAC4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
InChIInChI=1S/C32H32FN7O2/c1-21-5-6-23(18-26(21)22-9-11-35-30(33)17-22)37-32-38-27-19-24(7-8-29(27)39(32)2)42-25-10-12-34-28(20-25)31(41)36-13-16-40-14-3-4-15-40/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyCKIKECQMQWFCCW-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.84
Rot. Bonds9

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

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (PubChem CID 22040667) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
PubChem CID22040667
Molecular FormulaC32H32FN7O2
Molecular Weight565.65 g/mol
Exact Mass565.26
IUPAC Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
InChIInChI=1S/C32H32FN7O2/c1-21-5-6-23(18-26(21)22-9-11-35-30(33)17-22)37-32-38-27-19-24(7-8-29(27)39(32)2)42-25-10-12-34-28(20-25)31(41)36-13-16-40-14-3-4-15-40/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyCKIKECQMQWFCCW-UHFFFAOYSA-N
XLogP5.84
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide (CID 22040667) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-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-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCCC5)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-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
The InChIKey is CKIKECQMQWFCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-21-5-6-23(18-26(21)22-9-11-35-30(33)17-22)37-32-38-27-19-24(7-8-29(27)39(32)2)42-25-10-12-34-28(20-25)31(41)36-13-16-40-14-3-4-15-40/h5-12,17-20H,3-4,13-16H2,1-2H3,(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-pyrrolidin-1-ylethyl)pyridine-2-carboxamide?
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrrolidin-1-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).