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

C23H25F3N4O2 — CID 159948976

IUPAC(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C23H25F3N4O2/c1-13(14-3-4-18(31)7-14)32-20-9-15(8-19-21(20)22(24)29(2)28-19)16-11-27-30(12-16)17-5-6-23(25,26)10-17/h8-9,11-14,17H,3-7,10H2,1-2H3/t13-,14+,17?/m1/s1
InChIKeyOBVYQNJESICTCB-LICQEQMYSA-N
MW446.47 g/mol
LogP5.07
Rot. Bonds5

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

(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 159948976) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID159948976
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C23H25F3N4O2/c1-13(14-3-4-18(31)7-14)32-20-9-15(8-19-21(20)22(24)29(2)28-19)16-11-27-30(12-16)17-5-6-23(25,26)10-17/h8-9,11-14,17H,3-7,10H2,1-2H3/t13-,14+,17?/m1/s1
InChIKeyOBVYQNJESICTCB-LICQEQMYSA-N
XLogP5.07
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 159948976) is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is OBVYQNJESICTCB-LICQEQMYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13(14-3-4-18(31)7-14)32-20-9-15(8-19-21(20)22(24)29(2)28-19)16-11-27-30(12-16)17-5-6-23(25,26)10-17/h8-9,11-14,17H,3-7,10H2,1-2H3/t13-,14+,17?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 446.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 159948976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).