[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C₃₅H₃₈N₈O₂ — CID 167416881

About [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167416881) has the molecular formula C₃₅H₃₈N₈O₂ and a molecular weight of 602.74 g/mol. Its IUPAC name is [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167416881
• Molecular Formula: C₃₅H₃₈N₈O₂
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.31
• IUPAC Name: [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5c(C)ccc6[nH]ncc56)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H38N8O2/c1-19-5-11-26-25(16-37-40-26)31(19)27-12-9-22-14-29(43(33(22)38-27)17-21-7-8-21)34-39-28-13-23(15-30(45-4)32(28)41(34)3)35(44)42-18-24(36)10-6-20(42)2/h5,9,11-16,20-21,24H,6-8,10,17-18,36H2,1-4H3,(H,37,40)/t20-,24+/m0/s1
• InChIKey: YOMNOCWFBOYSHV-GBXCKJPGSA-N
• XLogP: 5.81
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167416881) is [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5c(C)ccc6[nH]ncc56)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is YOMNOCWFBOYSHV-GBXCKJPGSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-19-5-11-26-25(16-37-40-26)31(19)27-12-9-22-14-29(43(33(22)38-27)17-21-7-8-21)34-39-28-13-23(15-30(45-4)32(28)41(34)3)35(44)42-18-24(36)10-6-20(42)2/h5,9,11-16,20-21,24H,6-8,10,17-18,36H2,1-4H3,(H,37,40)/t20-,24+/m0/s1.

What are the key properties of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 602.74 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167416881 — identifiers, structure, computed properties (public domain)

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