(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

C20H20F2N4O2 — CID 149214933

IUPAC(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C(F)F)nc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C20H20F2N4O2/c1-11(12-3-5-14(27)7-12)28-20-15-10-26(2)25-18(15)8-17(24-20)13-4-6-16(19(21)22)23-9-13/h4,6,8-12,19H,3,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKeyXHHRARSBUILHEN-NEPJUHHUSA-N
MW386.40 g/mol
LogP4.10
Rot. Bonds5

About (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 149214933) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID149214933
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C(F)F)nc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C20H20F2N4O2/c1-11(12-3-5-14(27)7-12)28-20-15-10-26(2)25-18(15)8-17(24-20)13-4-6-16(19(21)22)23-9-13/h4,6,8-12,19H,3,5,7H2,1-2H3/t11-,12+/m1/s1
InChIKeyXHHRARSBUILHEN-NEPJUHHUSA-N
XLogP4.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-((1R)-1-(6-(1-tert-butylpyrazol-4-yl)-2-methyl-pyrazolo(4,3-c)pyridin-4-yl)oxyethyl)pyrrolidin-2-one
CID 118386410
US10034861, Example 165
CID 132273284
7-(Cyclopentyloxy)-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027369
7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyridine
CID 21027446
7-Methoxy-4-[(2-pyridin-4-yl)ethyl]-2-trifluoromethylpyrazolo[1,5-a]pyridine
CID 24752867
1-(7-Methoxy-2-trifluoromethylpyrazolo[1,5-a]pyridin-4-yl)-2-(pyridin-4-yl)ethanone
CID 24798271
US9914735, Example 10
CID 118386426
4-(oxan-4-yloxy)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine
CID 56942222
3-(2,6-dimethyl-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942364
4-(oxan-4-yloxy)-3-[2-(1H-pyrazol-4-yl)-4-pyridinyl]-1H-pyrazolo[4,3-c]pyridine
CID 66829130
3-[2-(1-ethylpyrazol-4-yl)-4-pyridinyl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66829160

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 149214933) is (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1nc(-c2ccc(C(F)F)nc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is XHHRARSBUILHEN-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-11(12-3-5-14(27)7-12)28-20-15-10-26(2)25-18(15)8-17(24-20)13-4-6-16(19(21)22)23-9-13/h4,6,8-12,19H,3,5,7H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 386.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 149214933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).