1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone

C25H36F2N6O — CID 118390194

IUPAC1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1ccnn1C)CC2(C)C
InChIInChI=1S/C25H36F2N6O/c1-6-8-25(26,27)18-10-21-23(29-12-18)24(3,4)16-33(21)22(34)15-32-14-17(2)28-13-20(32)11-19-7-9-30-31(19)5/h7,9-10,12,17,20,28H,6,8,11,13-16H2,1-5H3/t17-,20+/m1/s1
InChIKeySFQVQIGMYCYWSO-XLIONFOSSA-N
MW474.60 g/mol
LogP3.24
Rot. Bonds7

About 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone

1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 118390194) has the molecular formula C25H36F2N6O and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID118390194
Molecular FormulaC25H36F2N6O
Molecular Weight474.60 g/mol
Exact Mass474.29
IUPAC Name1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1ccnn1C)CC2(C)C
InChIInChI=1S/C25H36F2N6O/c1-6-8-25(26,27)18-10-21-23(29-12-18)24(3,4)16-33(21)22(34)15-32-14-17(2)28-13-20(32)11-19-7-9-30-31(19)5/h7,9-10,12,17,20,28H,6,8,11,13-16H2,1-5H3/t17-,20+/m1/s1
InChIKeySFQVQIGMYCYWSO-XLIONFOSSA-N
XLogP3.24
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone 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-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 118390194) is 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone is CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1ccnn1C)CC2(C)C.
What is the InChIKey of 1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SFQVQIGMYCYWSO-XLIONFOSSA-N. The full InChI is InChI=1S/C25H36F2N6O/c1-6-8-25(26,27)18-10-21-23(29-12-18)24(3,4)16-33(21)22(34)15-32-14-17(2)28-13-20(32)11-19-7-9-30-31(19)5/h7,9-10,12,17,20,28H,6,8,11,13-16H2,1-5H3/t17-,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-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone?
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 474.60 g/mol, XLogP of 3.24, 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-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118390194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).