(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

C22H24F3N5O2 — CID 126681032

IUPAC(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H24F3N5O2/c1-12(14-7-19(31)26-9-14)32-18-6-13(5-17-20(18)21(23)29(2)28-17)15-10-27-30(11-15)16-3-4-22(24,25)8-16/h5-6,10-12,14,16H,3-4,7-9H2,1-2H3,(H,26,31)/t12-,14-,16?/m1/s1
InChIKeySIWXLQDTIVKZRU-OJDRRSAWSA-N
MW447.46 g/mol
LogP3.84
Rot. Bonds5

About (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 126681032) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID126681032
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H24F3N5O2/c1-12(14-7-19(31)26-9-14)32-18-6-13(5-17-20(18)21(23)29(2)28-17)15-10-27-30(11-15)16-3-4-22(24,25)8-16/h5-6,10-12,14,16H,3-4,7-9H2,1-2H3,(H,26,31)/t12-,14-,16?/m1/s1
InChIKeySIWXLQDTIVKZRU-OJDRRSAWSA-N
XLogP3.84
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.84
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-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 126681032) is (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is SIWXLQDTIVKZRU-OJDRRSAWSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-12(14-7-19(31)26-9-14)32-18-6-13(5-17-20(18)21(23)29(2)28-17)15-10-27-30(11-15)16-3-4-22(24,25)8-16/h5-6,10-12,14,16H,3-4,7-9H2,1-2H3,(H,26,31)/t12-,14-,16?/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 447.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 126681032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).