1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane

C29H39F2N5O2 — CID 157084928

IUPAC1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane
SMILESC.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(=O)C2)CN1
InChIInChI=1S/C28H35F2N5O2.CH4/c1-18-13-34(22(11-31-18)14-33-7-6-23(36)15-33)16-27(37)35-17-28(2,3)24-12-32-21(10-26(24)35)8-19-4-5-20(29)9-25(19)30;/h4-5,9-10,12,18,22,31H,6-8,11,13-17H2,1-3H3;1H4/t18-,22-;/m1./s1
InChIKeyADZCYISDNVVYGR-TVNLMDKXSA-N
MW527.66 g/mol
LogP3.15
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane

1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane (PubChem CID 157084928) has the molecular formula C29H39F2N5O2 and a molecular weight of 527.66 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane
PubChem CID157084928
Molecular FormulaC29H39F2N5O2
Molecular Weight527.66 g/mol
Exact Mass527.31
IUPAC Name1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane
SMILESC.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(=O)C2)CN1
InChIInChI=1S/C28H35F2N5O2.CH4/c1-18-13-34(22(11-31-18)14-33-7-6-23(36)15-33)16-27(37)35-17-28(2,3)24-12-32-21(10-26(24)35)8-19-4-5-20(29)9-25(19)30;/h4-5,9-10,12,18,22,31H,6-8,11,13-17H2,1-3H3;1H4/t18-,22-;/m1./s1
InChIKeyADZCYISDNVVYGR-TVNLMDKXSA-N
XLogP3.15
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane with MolForge

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Related Compounds

1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 90126707
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90145903
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232037
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
2-[(5R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 156857469
2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 118378658
2-[(5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 144607801
1-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232344
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[5-ethyl-2-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 118557661
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232134
1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 123414713

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane (CID 157084928) is 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane is C.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCC(=O)C2)CN1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane?
The InChIKey is ADZCYISDNVVYGR-TVNLMDKXSA-N. The full InChI is InChI=1S/C28H35F2N5O2.CH4/c1-18-13-34(22(11-31-18)14-33-7-6-23(36)15-33)16-27(37)35-17-28(2,3)24-12-32-21(10-26(24)35)8-19-4-5-20(29)9-25(19)30;/h4-5,9-10,12,18,22,31H,6-8,11,13-17H2,1-3H3;1H4/t18-,22-;/m1./s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane?
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane has a molecular weight of 527.66 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane is sourced from PubChem (CID 157084928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).