4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide

C25H25BrN6O3 — CID 68810259

IUPAC4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCOC[C@@]1(NC(=O)c2cc(Oc3ccc4nc(Nc5ccc(Br)cc5)[nH]c4c3)ccn2)CCNC1
InChIInChI=1S/C25H25BrN6O3/c1-34-15-25(9-11-27-14-25)32-23(33)22-13-19(8-10-28-22)35-18-6-7-20-21(12-18)31-24(30-20)29-17-4-2-16(26)3-5-17/h2-8,10,12-13,27H,9,11,14-15H2,1H3,(H,32,33)(H2,29,30,31)/t25-/m1/s1
InChIKeyGXRZIVAUJNUMGM-RUZDIDTESA-N
MW537.42 g/mol
LogP4.36
Rot. Bonds8

About 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide

4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 68810259) has the molecular formula C25H25BrN6O3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID68810259
Molecular FormulaC25H25BrN6O3
Molecular Weight537.42 g/mol
Exact Mass536.12
IUPAC Name4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCOC[C@@]1(NC(=O)c2cc(Oc3ccc4nc(Nc5ccc(Br)cc5)[nH]c4c3)ccn2)CCNC1
InChIInChI=1S/C25H25BrN6O3/c1-34-15-25(9-11-27-14-25)32-23(33)22-13-19(8-10-28-22)35-18-6-7-20-21(12-18)31-24(30-20)29-17-4-2-16(26)3-5-17/h2-8,10,12-13,27H,9,11,14-15H2,1H3,(H,32,33)(H2,29,30,31)/t25-/m1/s1
InChIKeyGXRZIVAUJNUMGM-RUZDIDTESA-N
XLogP4.36
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (CID 68810259) is 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide is COC[C@@]1(NC(=O)c2cc(Oc3ccc4nc(Nc5ccc(Br)cc5)[nH]c4c3)ccn2)CCNC1.
What is the InChIKey of 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is GXRZIVAUJNUMGM-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25BrN6O3/c1-34-15-25(9-11-27-14-25)32-23(33)22-13-19(8-10-28-22)35-18-6-7-20-21(12-18)31-24(30-20)29-17-4-2-16(26)3-5-17/h2-8,10,12-13,27H,9,11,14-15H2,1H3,(H,32,33)(H2,29,30,31)/t25-/m1/s1.
What are the key properties of 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide?
4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 537.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-N-[(3R)-3-(methoxymethyl)pyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 68810259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).