2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C25H26F2N2O4 — CID 159960224

IUPAC2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO
InChIInChI=1S/C25H26F2N2O4/c1-23(2,3)21-11-15-10-17(28-14-18(15)29(21)8-9-30)13-22(31)24(6-7-24)16-4-5-19-20(12-16)33-25(26,27)32-19/h4-5,10-12,14,30H,6-9,13H2,1-3H3
InChIKeySARUXRXCRCOITN-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 159960224) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID159960224
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO
InChIInChI=1S/C25H26F2N2O4/c1-23(2,3)21-11-15-10-17(28-14-18(15)29(21)8-9-30)13-22(31)24(6-7-24)16-4-5-19-20(12-16)33-25(26,27)32-19/h4-5,10-12,14,30H,6-9,13H2,1-3H3
InChIKeySARUXRXCRCOITN-UHFFFAOYSA-N
XLogP4.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone
CID 157165152
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646
N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129249
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
CID 58183272
3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one
CID 161050463
N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 130410989
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone
CID 161013078
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2S)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone
CID 159009648
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 58347322

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 159960224) is 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ncc2n1CCO.
What is the InChIKey of 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is SARUXRXCRCOITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-23(2,3)21-11-15-10-17(28-14-18(15)29(21)8-9-30)13-22(31)24(6-7-24)16-4-5-19-20(12-16)33-25(26,27)32-19/h4-5,10-12,14,30H,6-9,13H2,1-3H3.
What are the key properties of 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 456.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 159960224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).