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

C32H39FN8O2 — CID 160789067

IUPAC4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCNCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C32H33FN8O2.3H2/c1-21-3-4-23(18-26(21)22-7-9-36-30(33)17-22)38-32-39-27-19-24(5-6-29(27)40(32)2)43-25-8-10-35-28(20-25)31(42)37-13-16-41-14-11-34-12-15-41;;;/h3-10,17-20,34H,11-16H2,1-2H3,(H,37,42)(H,38,39);3*1H
InChIKeySBPHPDAYYNJCQX-UHFFFAOYSA-N
MW586.72 g/mol
LogP5.39
Rot. Bonds9

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

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen (PubChem CID 160789067) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
PubChem CID160789067
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCNCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C32H33FN8O2.3H2/c1-21-3-4-23(18-26(21)22-7-9-36-30(33)17-22)38-32-39-27-19-24(5-6-29(27)40(32)2)43-25-8-10-35-28(20-25)31(42)37-13-16-41-14-11-34-12-15-41;;;/h3-10,17-20,34H,11-16H2,1-2H3,(H,37,42)(H,38,39);3*1H
InChIKeySBPHPDAYYNJCQX-UHFFFAOYSA-N
XLogP5.39
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.39
H-Bond Donors ≤ 53
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-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen (CID 160789067) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCNCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?
The InChIKey is SBPHPDAYYNJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2.3H2/c1-21-3-4-23(18-26(21)22-7-9-36-30(33)17-22)38-32-39-27-19-24(5-6-29(27)40(32)2)43-25-8-10-35-28(20-25)31(42)37-13-16-41-14-11-34-12-15-41;;;/h3-10,17-20,34H,11-16H2,1-2H3,(H,37,42)(H,38,39);3*1H.
What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 586.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 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-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 160789067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).