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

C19H21F3N6O2 — CID 118401303

IUPAC(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C19H21F3N6O2/c1-11(12-5-17(29)23-7-12)30-18-14-10-27(2)26-16(14)6-15(25-18)13-8-24-28(9-13)4-3-19(20,21)22/h6,8-12H,3-5,7H2,1-2H3,(H,23,29)/t11-,12-/m1/s1
InChIKeyBTWBYAOFMFQYSZ-VXGBXAGGSA-N
MW422.41 g/mol
LogP2.69
Rot. Bonds6

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

(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401303) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-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]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401303
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C19H21F3N6O2/c1-11(12-5-17(29)23-7-12)30-18-14-10-27(2)26-16(14)6-15(25-18)13-8-24-28(9-13)4-3-19(20,21)22/h6,8-12H,3-5,7H2,1-2H3,(H,23,29)/t11-,12-/m1/s1
InChIKeyBTWBYAOFMFQYSZ-VXGBXAGGSA-N
XLogP2.69
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyrazolo[4,3-c]pyridin-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]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401303) is (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-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]pyrazolo[4,3-c]pyridin-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]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(-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]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is BTWBYAOFMFQYSZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-11(12-5-17(29)23-7-12)30-18-14-10-27(2)26-16(14)6-15(25-18)13-8-24-28(9-13)4-3-19(20,21)22/h6,8-12H,3-5,7H2,1-2H3,(H,23,29)/t11-,12-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 422.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).