(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid

C28H41F2N5O4 — CID 154439481

About (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid

(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154439481) has the molecular formula C28H41F2N5O4 and a molecular weight of 549.66 g/mol. Its IUPAC name is (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 154439481
• Molecular Formula: C28H41F2N5O4
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.31
• IUPAC Name: (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid
• SMILES: CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)O)C[C@@H]1CN1CC(C)(C)CC1=O
• InChI: InChI=1S/C28H41F2N5O4/c1-7-8-28(29,30)22-9-21-20(11-31-22)27(5,6)17-35(21)24(37)15-32-12-18(2)34(25(38)39)14-19(32)13-33-16-26(3,4)10-23(33)36/h9,11,18-19H,7-8,10,12-17H2,1-6H3,(H,38,39)/t18-,19+/m1/s1
• InChIKey: HNZAYTFQBPVDRO-MOPGFXCFSA-N
• XLogP: 3.91
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 154439481) is (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)O)C[C@@H]1CN1CC(C)(C)CC1=O.

What is the InChIKey of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is HNZAYTFQBPVDRO-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H41F2N5O4/c1-7-8-28(29,30)22-9-21-20(11-31-22)27(5,6)17-35(21)24(37)15-32-12-18(2)34(25(38)39)14-19(32)13-33-16-26(3,4)10-23(33)36/h9,11,18-19H,7-8,10,12-17H2,1-6H3,(H,38,39)/t18-,19+/m1/s1.

What are the key properties of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 549.66 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154439481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).