(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one

C22H26F2N6O2 — CID 118386426

IUPAC(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H26F2N6O2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31)/t13-,14-/m1/s1
InChIKeyNALGZACUGTTXDW-ZIAGYGMSSA-N
MW444.49 g/mol
LogP3.49
Rot. Bonds5

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

(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118386426) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118386426
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H26F2N6O2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31)/t13-,14-/m1/s1
InChIKeyNALGZACUGTTXDW-ZIAGYGMSSA-N
XLogP3.49
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.49
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-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 118386426) is (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(-c2cnn(C3CCC(F)(F)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is NALGZACUGTTXDW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-13(14-7-20(31)25-9-14)32-21-17-12-29(2)28-19(17)8-18(27-21)15-10-26-30(11-15)16-3-5-22(23,24)6-4-16/h8,10-14,16H,3-7,9H2,1-2H3,(H,25,31)/t13-,14-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 444.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).