1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone

C26H41F2N5O2 — CID 144607849

About 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 144607849) has the molecular formula C26H41F2N5O2 and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 144607849
• Molecular Formula: C26H41F2N5O2
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.32
• IUPAC Name: 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
• SMILES: CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CCOCC1C
• InChI: InChI=1S/C26H41F2N5O2/c1-6-7-26(27,28)23-10-22-21(12-30-23)25(4,5)17-33(22)24(34)15-32-13-18(2)29-11-20(32)14-31-8-9-35-16-19(31)3/h10,12,18-20,29H,6-9,11,13-17H2,1-5H3/t18?,19?,20-/m1/s1
• InChIKey: RDOVLQJRRCYNDX-SOAGJPPSSA-N
• XLogP: 2.98
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone (CID 144607849) is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CCOCC1C.

What is the InChIKey of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is RDOVLQJRRCYNDX-SOAGJPPSSA-N. The full InChI is InChI=1S/C26H41F2N5O2/c1-6-7-26(27,28)23-10-22-21(12-30-23)25(4,5)17-33(22)24(34)15-32-13-18(2)29-11-20(32)14-31-8-9-35-16-19(31)3/h10,12,18-20,29H,6-9,11,13-17H2,1-5H3/t18?,19?,20-/m1/s1.

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

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 493.64 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 144607849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).