1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

C26H40Cl2F2N6O — CID 118378641

IUPAC1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C.Cl.Cl
InChIInChI=1S/C26H38F2N6O.2ClH/c1-7-8-26(27,28)23-11-22-21(13-30-23)25(4,5)16-34(22)24(35)15-33-14-18(3)29-12-20(33)10-19-9-17(2)31-32(19)6;;/h9,11,13,18,20,29H,7-8,10,12,14-16H2,1-6H3;2*1H/t18-,20+;;/m1../s1
InChIKeyABQLXSNSZGLOHL-MTCGPQPOSA-N
MW561.55 g/mol
LogP4.39
Rot. Bonds7

About 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 118378641) has the molecular formula C26H40Cl2F2N6O and a molecular weight of 561.55 g/mol. Its IUPAC name is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
PubChem CID118378641
Molecular FormulaC26H40Cl2F2N6O
Molecular Weight561.55 g/mol
Exact Mass560.26
IUPAC Name1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C.Cl.Cl
InChIInChI=1S/C26H38F2N6O.2ClH/c1-7-8-26(27,28)23-11-22-21(13-30-23)25(4,5)16-34(22)24(35)15-33-14-18(3)29-12-20(33)10-19-9-17(2)31-32(19)6;;/h9,11,13,18,20,29H,7-8,10,12,14-16H2,1-6H3;2*1H/t18-,20+;;/m1../s1
InChIKeyABQLXSNSZGLOHL-MTCGPQPOSA-N
XLogP4.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride with MolForge

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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-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride (CID 118378641) is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C.Cl.Cl.
What is the InChIKey of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is ABQLXSNSZGLOHL-MTCGPQPOSA-N. The full InChI is InChI=1S/C26H38F2N6O.2ClH/c1-7-8-26(27,28)23-11-22-21(13-30-23)25(4,5)16-34(22)24(35)15-33-14-18(3)29-12-20(33)10-19-9-17(2)31-32(19)6;;/h9,11,13,18,20,29H,7-8,10,12,14-16H2,1-6H3;2*1H/t18-,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-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 561.55 g/mol, XLogP of 4.39, 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-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 118378641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).