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

C21H26F3N5O2 — CID 153222994

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(C2(C)C=NN(CCC(F)(F)F)C2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H26F3N5O2/c1-13(14-6-19(30)25-9-14)31-18-8-15(7-17-16(18)10-28(3)27-17)20(2)11-26-29(12-20)5-4-21(22,23)24/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,30)/t13-,14-,20?/m1/s1
InChIKeyWOAWNVJGRSCXDT-SYVYAKSWSA-N
MW437.47 g/mol
LogP2.99
Rot. Bonds6

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

(4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 153222994) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID153222994
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(C2(C)C=NN(CCC(F)(F)F)C2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H26F3N5O2/c1-13(14-6-19(30)25-9-14)31-18-8-15(7-17-16(18)10-28(3)27-17)20(2)11-26-29(12-20)5-4-21(22,23)24/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,30)/t13-,14-,20?/m1/s1
InChIKeyWOAWNVJGRSCXDT-SYVYAKSWSA-N
XLogP2.99
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.99
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-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 153222994) is (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(C2(C)C=NN(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-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is WOAWNVJGRSCXDT-SYVYAKSWSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13(14-6-19(30)25-9-14)31-18-8-15(7-17-16(18)10-28(3)27-17)20(2)11-26-29(12-20)5-4-21(22,23)24/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,30)/t13-,14-,20?/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 437.47 g/mol, XLogP of 2.99, 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-[4-methyl-2-(3,3,3-trifluoropropyl)-3H-pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 153222994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).