methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate

C26H21F2N5O4 — CID 136625859

IUPACmethyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate
SMILESCCOc1cc2nc(-c3cc[nH]c3-n3ccc(NC(=O)c4c(F)cccc4F)c3)[nH]c2cc1C(=O)OC
InChIInChI=1S/C26H21F2N5O4/c1-3-37-21-12-20-19(11-16(21)26(35)36-2)31-23(32-20)15-7-9-29-24(15)33-10-8-14(13-33)30-25(34)22-17(27)5-4-6-18(22)28/h4-13,29H,3H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyJWYKLZDVYDMAQI-UHFFFAOYSA-N
MW505.48 g/mol
LogP5.06
Rot. Bonds7

About methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate

methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate (PubChem CID 136625859) has the molecular formula C26H21F2N5O4 and a molecular weight of 505.48 g/mol. Its IUPAC name is methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate
PubChem CID136625859
Molecular FormulaC26H21F2N5O4
Molecular Weight505.48 g/mol
Exact Mass505.16
IUPAC Namemethyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate
SMILESCCOc1cc2nc(-c3cc[nH]c3-n3ccc(NC(=O)c4c(F)cccc4F)c3)[nH]c2cc1C(=O)OC
InChIInChI=1S/C26H21F2N5O4/c1-3-37-21-12-20-19(11-16(21)26(35)36-2)31-23(32-20)15-7-9-29-24(15)33-10-8-14(13-33)30-25(34)22-17(27)5-4-6-18(22)28/h4-13,29H,3H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyJWYKLZDVYDMAQI-UHFFFAOYSA-N
XLogP5.06
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate (CID 136625859) is methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate is CCOc1cc2nc(-c3cc[nH]c3-n3ccc(NC(=O)c4c(F)cccc4F)c3)[nH]c2cc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate?
The InChIKey is JWYKLZDVYDMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4/c1-3-37-21-12-20-19(11-16(21)26(35)36-2)31-23(32-20)15-7-9-29-24(15)33-10-8-14(13-33)30-25(34)22-17(27)5-4-6-18(22)28/h4-13,29H,3H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate?
methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(2,6-difluorobenzoyl)amino]pyrrol-1-yl]-1H-pyrrol-3-yl]-6-ethoxy-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 136625859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).