1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone

C26H34F2N6O — CID 90232313

IUPAC1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCc3cccnc32)CN1
InChIInChI=1S/C26H34F2N6O/c1-17-13-33(20(12-30-17)14-32-9-7-18-6-5-8-29-24(18)32)15-22(35)34-16-25(2,3)23-21(34)10-19(11-31-23)26(4,27)28/h5-6,8,10-11,17,20,30H,7,9,12-16H2,1-4H3/t17-,20-/m1/s1
InChIKeyMDYIKZDCQLHCFA-YLJYHZDGSA-N
MW484.60 g/mol
LogP2.94
Rot. Bonds5

About 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone

1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232313) has the molecular formula C26H34F2N6O and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232313
Molecular FormulaC26H34F2N6O
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCc3cccnc32)CN1
InChIInChI=1S/C26H34F2N6O/c1-17-13-33(20(12-30-17)14-32-9-7-18-6-5-8-29-24(18)32)15-22(35)34-16-25(2,3)23-21(34)10-19(11-31-23)26(4,27)28/h5-6,8,10-11,17,20,30H,7,9,12-16H2,1-4H3/t17-,20-/m1/s1
InChIKeyMDYIKZDCQLHCFA-YLJYHZDGSA-N
XLogP2.94
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232313) is 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCc3cccnc32)CN1.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is MDYIKZDCQLHCFA-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H34F2N6O/c1-17-13-33(20(12-30-17)14-32-9-7-18-6-5-8-29-24(18)32)15-22(35)34-16-25(2,3)23-21(34)10-19(11-31-23)26(4,27)28/h5-6,8,10-11,17,20,30H,7,9,12-16H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone?
1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 484.60 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).