1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one

C19H21F3N6O3S — CID 165001009

IUPAC1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one
SMILESCCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H21F3N6O3S/c1-2-32(30,31)28-14-6-9-27(18-12-5-8-23-17(12)24-11-25-18)10-13(14)16(26-28)15(29)4-3-7-19(20,21)22/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,23,24,25)
InChIKeySLXYUJXHTBAERF-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.83
Rot. Bonds7

About 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one

1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one (PubChem CID 165001009) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one
PubChem CID165001009
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one
SMILESCCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H21F3N6O3S/c1-2-32(30,31)28-14-6-9-27(18-12-5-8-23-17(12)24-11-25-18)10-13(14)16(26-28)15(29)4-3-7-19(20,21)22/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,23,24,25)
InChIKeySLXYUJXHTBAERF-UHFFFAOYSA-N
XLogP2.83
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one (CID 165001009) is 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one is CCS(=O)(=O)n1nc(C(=O)CCCC(F)(F)F)c2c1CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?
The InChIKey is SLXYUJXHTBAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-2-32(30,31)28-14-6-9-27(18-12-5-8-23-17(12)24-11-25-18)10-13(14)16(26-28)15(29)4-3-7-19(20,21)22/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,23,24,25).
What are the key properties of 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one?
1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one has a molecular weight of 470.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethylsulfonyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 165001009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).