2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane

C29H36F2N6O4 — CID 164554195

About 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane

2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane (PubChem CID 164554195) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
• PubChem CID: 164554195
• Molecular Formula: C29H36F2N6O4
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
• SMILES: CC.CCc1ccc2cc(-c3nc4cc(C(=O)O)cc(OC)c4n3C)n(CC3CC3)c2n1.NC(=O)N1CC(F)(F)C1
• InChI: InChI=1S/C23H24N4O3.C4H6F2N2O.C2H6/c1-4-16-8-7-14-10-18(27(21(14)24-16)12-13-5-6-13)22-25-17-9-15(23(28)29)11-19(30-3)20(17)26(22)2;5-4(6)1-8(2-4)3(7)9;1-2/h7-11,13H,4-6,12H2,1-3H3,(H,28,29);1-2H2,(H2,7,9);1-2H3
• InChIKey: IKSVQSAOQOIBDK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane?

The IUPAC name of 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane (CID 164554195) is 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane?

The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane is CC.CCc1ccc2cc(-c3nc4cc(C(=O)O)cc(OC)c4n3C)n(CC3CC3)c2n1.NC(=O)N1CC(F)(F)C1.

What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane?

The InChIKey is IKSVQSAOQOIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C4H6F2N2O.C2H6/c1-4-16-8-7-14-10-18(27(21(14)24-16)12-13-5-6-13)22-25-17-9-15(23(28)29)11-19(30-3)20(17)26(22)2;5-4(6)1-8(2-4)3(7)9;1-2/h7-11,13H,4-6,12H2,1-3H3,(H,28,29);1-2H2,(H2,7,9);1-2H3.

What are the key properties of 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane?

2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane has a molecular weight of 570.64 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane is sourced from PubChem (CID 164554195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).