(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C20H22F3N5O2 — CID 118386415

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C20H22F3N5O2/c1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29)/t12-,14-/m1/s1
InChIKeyCSNCWSFIJCWFPO-TZMCWYRMSA-N
MW421.42 g/mol
LogP3.29
Rot. Bonds6

About (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118386415) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118386415
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C20H22F3N5O2/c1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29)/t12-,14-/m1/s1
InChIKeyCSNCWSFIJCWFPO-TZMCWYRMSA-N
XLogP3.29
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118386415) is (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is CSNCWSFIJCWFPO-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29)/t12-,14-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 421.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118386415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).