6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one

C31H34F2N6O2 — CID 90126719

IUPAC6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1
InChIInChI=1S/C31H34F2N6O2/c1-19-14-37(23(12-35-19)15-38-16-27-24(30(38)41)5-4-8-34-27)17-29(40)39-18-31(2,3)25-13-36-22(11-28(25)39)9-20-6-7-21(32)10-26(20)33/h4-8,10-11,13,19,23,35H,9,12,14-18H2,1-3H3/t19-,23-/m1/s1
InChIKeyDHLZEVDCHWUCOP-AUSIDOKSSA-N
MW560.65 g/mol
LogP3.29
Rot. Bonds6

About 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 90126719) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID90126719
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1
InChIInChI=1S/C31H34F2N6O2/c1-19-14-37(23(12-35-19)15-38-16-27-24(30(38)41)5-4-8-34-27)17-29(40)39-18-31(2,3)25-13-36-22(11-28(25)39)9-20-6-7-21(32)10-26(20)33/h4-8,10-11,13,19,23,35H,9,12,14-18H2,1-3H3/t19-,23-/m1/s1
InChIKeyDHLZEVDCHWUCOP-AUSIDOKSSA-N
XLogP3.29
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 90126719) is 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1.
What is the InChIKey of 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DHLZEVDCHWUCOP-AUSIDOKSSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-19-14-37(23(12-35-19)15-38-16-27-24(30(38)41)5-4-8-34-27)17-29(40)39-18-31(2,3)25-13-36-22(11-28(25)39)9-20-6-7-21(32)10-26(20)33/h4-8,10-11,13,19,23,35H,9,12,14-18H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 560.65 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 90126719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).