1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one

C28H36FN5O2 — CID 90232202

IUPAC1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1
InChIKeyPLUURWYWSCCXKK-AUSIDOKSSA-N
MW493.63 g/mol
LogP2.72
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90232202) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
PubChem CID90232202
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1
InChIKeyPLUURWYWSCCXKK-AUSIDOKSSA-N
XLogP2.72
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90232202) is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCCC2=O)CN1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is PLUURWYWSCCXKK-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-19-15-33(23(14-30-19)16-32-10-4-5-25(32)35)17-26(36)34-18-28(2,3)27-24(34)12-21(13-31-27)11-20-6-8-22(29)9-7-20/h6-9,12-13,19,23,30H,4-5,10-11,14-18H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 493.63 g/mol, XLogP of 2.72, 6 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-[(4-fluorophenyl)methyl]-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 90232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).