methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate

C36H36FN9O4 — CID 166017192

About methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate

methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate (PubChem CID 166017192) has the molecular formula C36H36FN9O4 and a molecular weight of 677.74 g/mol. Its IUPAC name is methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate
• PubChem CID: 166017192
• Molecular Formula: C36H36FN9O4
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.29
• IUPAC Name: methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(-n2cc(Cn3c(-c4cc5cccnc5n4CC4CC4)nc4cc(C(=O)N5C[C@H](N)C[C@@H](F)C5)cc(OC)c43)cn2)n1
• InChI: InChI=1S/C36H36FN9O4/c1-49-30-13-24(35(47)43-19-25(37)14-26(38)20-43)11-28-32(30)45(17-22-15-40-46(18-22)31-7-3-6-27(41-31)36(48)50-2)34(42-28)29-12-23-5-4-10-39-33(23)44(29)16-21-8-9-21/h3-7,10-13,15,18,21,25-26H,8-9,14,16-17,19-20,38H2,1-2H3/t25-,26-/m1/s1
• InChIKey: NMSPFUOOWJQAQC-CLJLJLNGSA-N
• XLogP: 4.40
• TPSA: 148.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate (CID 166017192) is methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-n2cc(Cn3c(-c4cc5cccnc5n4CC4CC4)nc4cc(C(=O)N5C[C@H](N)C[C@@H](F)C5)cc(OC)c43)cn2)n1.

What is the InChIKey of methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate?

The InChIKey is NMSPFUOOWJQAQC-CLJLJLNGSA-N. The full InChI is InChI=1S/C36H36FN9O4/c1-49-30-13-24(35(47)43-19-25(37)14-26(38)20-43)11-28-32(30)45(17-22-15-40-46(18-22)31-7-3-6-27(41-31)36(48)50-2)34(42-28)29-12-23-5-4-10-39-33(23)44(29)16-21-8-9-21/h3-7,10-13,15,18,21,25-26H,8-9,14,16-17,19-20,38H2,1-2H3/t25-,26-/m1/s1.

What are the key properties of methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate?

methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate has a molecular weight of 677.74 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]pyrazol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 166017192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).