1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride

C25H39ClF3N5O — CID 90232264

About 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 90232264) has the molecular formula C25H39ClF3N5O and a molecular weight of 518.07 g/mol. Its IUPAC name is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride
• PubChem CID: 90232264
• Molecular Formula: C25H39ClF3N5O
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride
• SMILES: CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)CC2(C)C.Cl
• InChI: InChI=1S/C25H38F3N5O.ClH/c1-5-7-25(27,28)18-9-21-23(30-10-18)24(3,4)16-33(21)22(34)15-32-12-17(2)29-11-20(32)14-31-8-6-19(26)13-31;/h9-10,17,19-20,29H,5-8,11-16H2,1-4H3;1H/t17-,19-,20-;/m1./s1
• InChIKey: OAYYAIQOSSPJRD-YGJXXQMASA-N
• XLogP: 3.73
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The IUPAC name of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride (CID 90232264) is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride is CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)CC2(C)C.Cl.

What is the InChIKey of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride?

The InChIKey is OAYYAIQOSSPJRD-YGJXXQMASA-N. The full InChI is InChI=1S/C25H38F3N5O.ClH/c1-5-7-25(27,28)18-9-21-23(30-10-18)24(3,4)16-33(21)22(34)15-32-12-17(2)29-11-20(32)14-31-8-6-19(26)13-31;/h9-10,17,19-20,29H,5-8,11-16H2,1-4H3;1H/t17-,19-,20-;/m1./s1.

What are the key properties of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride?

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 518.07 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 90232264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).