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

C25H38F3N5O — CID 90232265

IUPAC1-[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
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)CC2(C)C
InChIInChI=1S/C25H38F3N5O/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/t17-,19-,20-/m1/s1
InChIKeyHTQGYDKWTWXGRE-MISYRCLQSA-N
MW481.61 g/mol
LogP3.30
Rot. Bonds7

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

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 (PubChem CID 90232265) has the molecular formula C25H38F3N5O and a molecular weight of 481.61 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.

Molecular Properties

Compound Name1-[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
PubChem CID90232265
Molecular FormulaC25H38F3N5O
Molecular Weight481.61 g/mol
Exact Mass481.30
IUPAC Name1-[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
SMILESCCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)CC2(C)C
InChIInChI=1S/C25H38F3N5O/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/t17-,19-,20-/m1/s1
InChIKeyHTQGYDKWTWXGRE-MISYRCLQSA-N
XLogP3.30
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
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 (CID 90232265) 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.
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?
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 is CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC[C@@H](F)C1)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-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is HTQGYDKWTWXGRE-MISYRCLQSA-N. The full InChI is InChI=1S/C25H38F3N5O/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/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?
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 has a molecular weight of 481.61 g/mol, XLogP of 3.30, 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 is sourced from PubChem (CID 90232265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).