(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

C68H79F4N11O6 — CID 161080455

IUPAC(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC#CC(C)(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(C)n(C)nc3c2)cn1.C[C@@H](Oc1cc(-c2cnn(CCC(C)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C
InChIInChI=1S/C24H28N4O2.C22H25F3N4O2.C22H26FN3O2/c1-7-24(4,5)28-14-19(13-25-28)18-11-21-23(15(2)27(6)26-21)22(12-18)30-16(3)17-8-9-20(29)10-17;1-13(14-4-5-17(30)8-14)31-19-10-15(9-18-20(19)21(23)28(3)27-18)16-11-26-29(12-16)7-6-22(2,24)25;1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h1,11-14,16-17H,8-10H2,2-6H3;9-14H,4-8H2,1-3H3;6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t16-,17+;13-,14+;15-,16+/m111/s1
InChIKeyUFVOBLTUPZYAPW-JVQVPIHMSA-N
MW1222.44 g/mol
LogP13.46
Rot. Bonds18

About (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 161080455) has the molecular formula C68H79F4N11O6 and a molecular weight of 1222.44 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID161080455
Molecular FormulaC68H79F4N11O6
Molecular Weight1222.44 g/mol
Exact Mass1221.62
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC#CC(C)(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(C)n(C)nc3c2)cn1.C[C@@H](Oc1cc(-c2cnn(CCC(C)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C
InChIInChI=1S/C24H28N4O2.C22H25F3N4O2.C22H26FN3O2/c1-7-24(4,5)28-14-19(13-25-28)18-11-21-23(15(2)27(6)26-21)22(12-18)30-16(3)17-8-9-20(29)10-17;1-13(14-4-5-17(30)8-14)31-19-10-15(9-18-20(19)21(23)28(3)27-18)16-11-26-29(12-16)7-6-22(2,24)25;1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h1,11-14,16-17H,8-10H2,2-6H3;9-14H,4-8H2,1-3H3;6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t16-,17+;13-,14+;15-,16+/m111/s1
InChIKeyUFVOBLTUPZYAPW-JVQVPIHMSA-N
XLogP13.46
TPSA172.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.44
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 161080455) is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is C#CC(C)(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(C)n(C)nc3c2)cn1.C[C@@H](Oc1cc(-c2cnn(CCC(C)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is UFVOBLTUPZYAPW-JVQVPIHMSA-N. The full InChI is InChI=1S/C24H28N4O2.C22H25F3N4O2.C22H26FN3O2/c1-7-24(4,5)28-14-19(13-25-28)18-11-21-23(15(2)27(6)26-21)22(12-18)30-16(3)17-8-9-20(29)10-17;1-13(14-4-5-17(30)8-14)31-19-10-15(9-18-20(19)21(23)28(3)27-18)16-11-26-29(12-16)7-6-22(2,24)25;1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h1,11-14,16-17H,8-10H2,2-6H3;9-14H,4-8H2,1-3H3;6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t16-,17+;13-,14+;15-,16+/m111/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1222.44 g/mol, XLogP of 13.46, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorobutyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2,3-dimethyl-6-[1-(2-methylbut-3-yn-2-yl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 161080455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).