4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide

C29H33BrN6O3 — CID 22041268

IUPAC4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(Oc2cc3nc(Nc4ccc(Br)c(C)c4)n(C)c3cc2OC)ccn1
InChIInChI=1S/C29H33BrN6O3/c1-5-36-12-6-7-20(36)17-32-28(37)24-14-21(10-11-31-24)39-27-15-23-25(16-26(27)38-4)35(3)29(34-23)33-19-8-9-22(30)18(2)13-19/h8-11,13-16,20H,5-7,12,17H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyLZRRZDUDJWPKJG-UHFFFAOYSA-N
MW593.53 g/mol
LogP5.80
Rot. Bonds9

About 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide

4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 22041268) has the molecular formula C29H33BrN6O3 and a molecular weight of 593.53 g/mol. Its IUPAC name is 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
PubChem CID22041268
Molecular FormulaC29H33BrN6O3
Molecular Weight593.53 g/mol
Exact Mass592.18
IUPAC Name4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(Oc2cc3nc(Nc4ccc(Br)c(C)c4)n(C)c3cc2OC)ccn1
InChIInChI=1S/C29H33BrN6O3/c1-5-36-12-6-7-20(36)17-32-28(37)24-14-21(10-11-31-24)39-27-15-23-25(16-26(27)38-4)35(3)29(34-23)33-19-8-9-22(30)18(2)13-19/h8-11,13-16,20H,5-7,12,17H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyLZRRZDUDJWPKJG-UHFFFAOYSA-N
XLogP5.80
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide (CID 22041268) is 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide is CCN1CCCC1CNC(=O)c1cc(Oc2cc3nc(Nc4ccc(Br)c(C)c4)n(C)c3cc2OC)ccn1.
What is the InChIKey of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is LZRRZDUDJWPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN6O3/c1-5-36-12-6-7-20(36)17-32-28(37)24-14-21(10-11-31-24)39-27-15-23-25(16-26(27)38-4)35(3)29(34-23)33-19-8-9-22(30)18(2)13-19/h8-11,13-16,20H,5-7,12,17H2,1-4H3,(H,32,37)(H,33,34).
What are the key properties of 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide?
4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 593.53 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3-methylanilino)-6-methoxy-1-methylbenzimidazol-5-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 22041268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).