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

C23H27F2N5O2 — CID 126681042

IUPAC(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C4CCC(F)(F)C4)c3)cc2nn1C
InChIInChI=1S/C23H27F2N5O2/c1-13-22-19(28-29(13)3)6-15(7-20(22)32-14(2)16-8-21(31)26-10-16)17-11-27-30(12-17)18-4-5-23(24,25)9-18/h6-7,11-12,14,16,18H,4-5,8-10H2,1-3H3,(H,26,31)/t14-,16-,18?/m1/s1
InChIKeyOYGLEIKADGZUAM-CMCURQENSA-N
MW443.50 g/mol
LogP4.01
Rot. Bonds5

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

(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 126681042) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID126681042
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C4CCC(F)(F)C4)c3)cc2nn1C
InChIInChI=1S/C23H27F2N5O2/c1-13-22-19(28-29(13)3)6-15(7-20(22)32-14(2)16-8-21(31)26-10-16)17-11-27-30(12-17)18-4-5-23(24,25)9-18/h6-7,11-12,14,16,18H,4-5,8-10H2,1-3H3,(H,26,31)/t14-,16-,18?/m1/s1
InChIKeyOYGLEIKADGZUAM-CMCURQENSA-N
XLogP4.01
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.01
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]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 126681042) is (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one is Cc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C4CCC(F)(F)C4)c3)cc2nn1C.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is OYGLEIKADGZUAM-CMCURQENSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-13-22-19(28-29(13)3)6-15(7-20(22)32-14(2)16-8-21(31)26-10-16)17-11-27-30(12-17)18-4-5-23(24,25)9-18/h6-7,11-12,14,16,18H,4-5,8-10H2,1-3H3,(H,26,31)/t14-,16-,18?/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 443.50 g/mol, XLogP of 4.01, 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]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 126681042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).