1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone

C24H30F2N4O — CID 71472615

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1
InChIInChI=1S/C24H30F2N4O/c1-16-13-29(21(12-27-16)23(25)26)14-22(31)30-15-24(2,3)19-11-28-18(10-20(19)30)9-17-7-5-4-6-8-17/h4-8,10-11,16,21,23,27H,9,12-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyAESDLQPCNAFSDI-IIBYNOLFSA-N
MW428.53 g/mol
LogP3.22
Rot. Bonds5

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 71472615) has the molecular formula C24H30F2N4O and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID71472615
Molecular FormulaC24H30F2N4O
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1
InChIInChI=1S/C24H30F2N4O/c1-16-13-29(21(12-27-16)23(25)26)14-22(31)30-15-24(2,3)19-11-28-18(10-20(19)30)9-17-7-5-4-6-8-17/h4-8,10-11,16,21,23,27H,9,12-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyAESDLQPCNAFSDI-IIBYNOLFSA-N
XLogP3.22
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

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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)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone (CID 71472615) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-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)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is AESDLQPCNAFSDI-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H30F2N4O/c1-16-13-29(21(12-27-16)23(25)26)14-22(31)30-15-24(2,3)19-11-28-18(10-20(19)30)9-17-7-5-4-6-8-17/h4-8,10-11,16,21,23,27H,9,12-15H2,1-3H3/t16-,21-/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)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 428.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).