1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C26H29F2N5O2 — CID 139382554

IUPAC1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5C[C@@H](F)[C@@H](F)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C26H29F2N5O2/c1-16(34)31-8-5-24-21(13-31)26(30-33(24)18-6-9-35-10-7-18)19-4-2-3-17-11-25(29-12-20(17)19)32-14-22(27)23(28)15-32/h2-4,11-12,18,22-23H,5-10,13-15H2,1H3/t22-,23+
InChIKeyXVZAWCXYBDMKTP-ZRZAMGCNSA-N
MW481.55 g/mol
LogP3.85
Rot. Bonds3

About 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139382554) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139382554
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc4cc(N5C[C@@H](F)[C@@H](F)C5)ncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C26H29F2N5O2/c1-16(34)31-8-5-24-21(13-31)26(30-33(24)18-6-9-35-10-7-18)19-4-2-3-17-11-25(29-12-20(17)19)32-14-22(27)23(28)15-32/h2-4,11-12,18,22-23H,5-10,13-15H2,1H3/t22-,23+
InChIKeyXVZAWCXYBDMKTP-ZRZAMGCNSA-N
XLogP3.85
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139382554) is 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(N5C[C@@H](F)[C@@H](F)C5)ncc34)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XVZAWCXYBDMKTP-ZRZAMGCNSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16(34)31-8-5-24-21(13-31)26(30-33(24)18-6-9-35-10-7-18)19-4-2-3-17-11-25(29-12-20(17)19)32-14-22(27)23(28)15-32/h2-4,11-12,18,22-23H,5-10,13-15H2,1H3/t22-,23+.
What are the key properties of 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 481.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139382554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).