1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

C27H34N6O — CID 70980290

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C27H34N6O/c1-20-16-31(23(14-28-20)17-32-11-7-10-30-32)18-26(34)33-19-27(2,3)24-15-29-22(13-25(24)33)12-21-8-5-4-6-9-21/h4-11,13,15,20,23,28H,12,14,16-19H2,1-3H3/t20-,23-/m1/s1
InChIKeyPGEJFEPHINPWNA-NFBKMPQASA-N
MW458.61 g/mol
LogP2.86
Rot. Bonds6

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 70980290) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID70980290
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C27H34N6O/c1-20-16-31(23(14-28-20)17-32-11-7-10-30-32)18-26(34)33-19-27(2,3)24-15-29-22(13-25(24)33)12-21-8-5-4-6-9-21/h4-11,13,15,20,23,28H,12,14,16-19H2,1-3H3/t20-,23-/m1/s1
InChIKeyPGEJFEPHINPWNA-NFBKMPQASA-N
XLogP2.86
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

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CID 9821511
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1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
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(E)-N-hydroxy-3-[4-[1-[2-(2-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 44234773
N-[2-(2-methyl-8,9-dihydro-7H-cyclopenta[c]pyrazolo[1,5-a]pyridin-9-yl)ethyl]acetamide
CID 59145922
(E)-N-hydroxy-3-[4-[1-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 87290521
1-Benzyl-4-[3-(Pyridin-4-Yl)-2,4,6,7-Tetrahydro-5h-Pyrazolo[4,3-C]pyridin-5-Yl]pyridin-2(1h)-One
CID 91819624
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
CID 121277778
2-(dimethylamino)-N-(4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)acetamide
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N-(4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)phenyl)-2-(pyrrolidin-1-yl)acetamide
CID 10273926
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CID 24792097

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (CID 70980290) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](Cn2cccn2)CN1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is PGEJFEPHINPWNA-NFBKMPQASA-N. The full InChI is InChI=1S/C27H34N6O/c1-20-16-31(23(14-28-20)17-32-11-7-10-30-32)18-26(34)33-19-27(2,3)24-15-29-22(13-25(24)33)12-21-8-5-4-6-9-21/h4-11,13,15,20,23,28H,12,14,16-19H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 458.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).