1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one

C27H39F2N5O2 — CID 162619912

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

1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 162619912) has the molecular formula C27H39F2N5O2 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
• PubChem CID: 162619912
• Molecular Formula: C27H39F2N5O2
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
• SMILES: CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CC(C)=C(C)C1=O
• InChI: InChI=1S/C27H39F2N5O2/c1-7-8-27(28,29)23-9-22-21(11-31-23)26(5,6)16-34(22)24(35)15-32-13-18(3)30-10-20(32)14-33-12-17(2)19(4)25(33)36/h9,11,18,20,30H,7-8,10,12-16H2,1-6H3/t18?,20-/m1/s1
• InChIKey: ACQJUZMWNCAIDG-ROPPNANJSA-N
• XLogP: 3.44
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?

The IUPAC name of 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one (CID 162619912) is 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one.

What is the SMILES notation for 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?

The canonical SMILES for 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CC(C)=C(C)C1=O.

What is the InChIKey of 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?

The InChIKey is ACQJUZMWNCAIDG-ROPPNANJSA-N. The full InChI is InChI=1S/C27H39F2N5O2/c1-7-8-27(28,29)23-9-22-21(11-31-23)26(5,6)16-34(22)24(35)15-32-13-18(3)30-10-20(32)14-33-12-17(2)19(4)25(33)36/h9,11,18,20,30H,7-8,10,12-16H2,1-6H3/t18?,20-/m1/s1.

What are the key properties of 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one?

1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 503.64 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 162619912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).