1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone

C28H35F4N5O — CID 90232190

IUPAC1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(F)(F)C2)CN1
InChIInChI=1S/C28H35F4N5O/c1-18-13-36(22(11-33-18)14-35-7-6-28(31,32)17-35)15-26(38)37-16-27(2,3)23-12-34-21(10-25(23)37)8-19-4-5-20(29)9-24(19)30/h4-5,9-10,12,18,22,33H,6-8,11,13-17H2,1-3H3/t18-,22-/m1/s1
InChIKeyQZUAXSCNDYCRPC-XMSQKQJNSA-N
MW533.61 g/mol
LogP3.58
Rot. Bonds6

About 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232190) has the molecular formula C28H35F4N5O and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID90232190
Molecular FormulaC28H35F4N5O
Molecular Weight533.61 g/mol
Exact Mass533.28
IUPAC Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(F)(F)C2)CN1
InChIInChI=1S/C28H35F4N5O/c1-18-13-36(22(11-33-18)14-35-7-6-28(31,32)17-35)15-26(38)37-16-27(2,3)23-12-34-21(10-25(23)37)8-19-4-5-20(29)9-24(19)30/h4-5,9-10,12,18,22,33H,6-8,11,13-17H2,1-3H3/t18-,22-/m1/s1
InChIKeyQZUAXSCNDYCRPC-XMSQKQJNSA-N
XLogP3.58
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone (CID 90232190) is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(F)(F)C2)CN1.
What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is QZUAXSCNDYCRPC-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H35F4N5O/c1-18-13-36(22(11-33-18)14-35-7-6-28(31,32)17-35)15-26(38)37-16-27(2,3)23-12-34-21(10-25(23)37)8-19-4-5-20(29)9-24(19)30/h4-5,9-10,12,18,22,33H,6-8,11,13-17H2,1-3H3/t18-,22-/m1/s1.
What are the key properties of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 533.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).