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

C35H38N8O2 — CID 167416965

IUPAC[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5cc6cn[nH]c6cc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38N8O2/c1-19-11-28-24(16-37-40-28)12-26(19)27-10-8-22-14-30(43(33(22)38-27)17-21-6-7-21)34-39-29-13-23(15-31(45-4)32(29)41(34)3)35(44)42-18-25(36)9-5-20(42)2/h8,10-16,20-21,25H,5-7,9,17-18,36H2,1-4H3,(H,37,40)/t20-,25+/m0/s1
InChIKeyHWMDEWXECGCNHJ-NBGIEHNGSA-N
MW602.74 g/mol
LogP5.81
Rot. Bonds6

About [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167416965) 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-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID167416965
Molecular FormulaC35H38N8O2
Molecular Weight602.74 g/mol
Exact Mass602.31
IUPAC Name[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(-c5cc6cn[nH]c6cc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H38N8O2/c1-19-11-28-24(16-37-40-28)12-26(19)27-10-8-22-14-30(43(33(22)38-27)17-21-6-7-21)34-39-29-13-23(15-31(45-4)32(29)41(34)3)35(44)42-18-25(36)9-5-20(42)2/h8,10-16,20-21,25H,5-7,9,17-18,36H2,1-4H3,(H,37,40)/t20-,25+/m0/s1
InChIKeyHWMDEWXECGCNHJ-NBGIEHNGSA-N
XLogP5.81
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167416965) is [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-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(-c5cc6cn[nH]c6cc5C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is HWMDEWXECGCNHJ-NBGIEHNGSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-19-11-28-24(16-37-40-28)12-26(19)27-10-8-22-14-30(43(33(22)38-27)17-21-6-7-21)34-39-29-13-23(15-31(45-4)32(29)41(34)3)35(44)42-18-25(36)9-5-20(42)2/h8,10-16,20-21,25H,5-7,9,17-18,36H2,1-4H3,(H,37,40)/t20-,25+/m0/s1.
What are the key properties of [(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-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-(6-methyl-1H-indazol-5-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).