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

C26H39F2N5O2 — CID 90232219

IUPAC1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
InChIInChI=1S/C26H39F2N5O2/c1-17(2)10-26(27,28)19-9-21-24(30-11-19)25(4,5)16-33(21)23(35)15-32-13-18(3)29-12-20(32)14-31-8-6-7-22(31)34/h9,11,17-18,20,29H,6-8,10,12-16H2,1-5H3/t18-,20-/m1/s1
InChIKeyFMNIQMREQAGKPU-UYAOXDASSA-N
MW491.63 g/mol
LogP3.13
Rot. Bonds7

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

1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90232219) has the molecular formula C26H39F2N5O2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
PubChem CID90232219
Molecular FormulaC26H39F2N5O2
Molecular Weight491.63 g/mol
Exact Mass491.31
IUPAC Name1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESCC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
InChIInChI=1S/C26H39F2N5O2/c1-17(2)10-26(27,28)19-9-21-24(30-11-19)25(4,5)16-33(21)23(35)15-32-13-18(3)29-12-20(32)14-31-8-6-7-22(31)34/h9,11,17-18,20,29H,6-8,10,12-16H2,1-5H3/t18-,20-/m1/s1
InChIKeyFMNIQMREQAGKPU-UYAOXDASSA-N
XLogP3.13
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]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-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]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-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90232219) is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]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-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]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-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is FMNIQMREQAGKPU-UYAOXDASSA-N. The full InChI is InChI=1S/C26H39F2N5O2/c1-17(2)10-26(27,28)19-9-21-24(30-11-19)25(4,5)16-33(21)23(35)15-32-13-18(3)29-12-20(32)14-31-8-6-7-22(31)34/h9,11,17-18,20,29H,6-8,10,12-16H2,1-5H3/t18-,20-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 491.63 g/mol, XLogP of 3.13, 7 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-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90232219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).