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

C23H33F2N5O2 — CID 90251861

IUPAC1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(C)(F)F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C23H33F2N5O2/c1-15-11-29(16(9-26-15)12-28-7-5-6-20(28)31)13-21(32)30-14-22(2,3)17-10-27-19(8-18(17)30)23(4,24)25/h8,10,15-16,26H,5-7,9,11-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyYCUQOCWFEFYYDO-HZPDHXFCSA-N
MW449.55 g/mol
LogP2.10
Rot. Bonds5

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

1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90251861) has the molecular formula C23H33F2N5O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
PubChem CID90251861
Molecular FormulaC23H33F2N5O2
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(C)(F)F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C23H33F2N5O2/c1-15-11-29(16(9-26-15)12-28-7-5-6-20(28)31)13-21(32)30-14-22(2,3)17-10-27-19(8-18(17)30)23(4,24)25/h8,10,15-16,26H,5-7,9,11-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyYCUQOCWFEFYYDO-HZPDHXFCSA-N
XLogP2.10
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90251861) is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(C)(F)F)cc32)[C@@H](CN2CCCC2=O)CN1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is YCUQOCWFEFYYDO-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H33F2N5O2/c1-15-11-29(16(9-26-15)12-28-7-5-6-20(28)31)13-21(32)30-14-22(2,3)17-10-27-19(8-18(17)30)23(4,24)25/h8,10,15-16,26H,5-7,9,11-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 449.55 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90251861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).