(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one

C89H98F5N13O9S3 — CID 158028675

IUPAC(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC=S1(=O)CCCN1c1ccc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cc1.C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2cscn2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C27H31F3N4O2.C25H29N3O3S.C19H19F2N3O2S.C18H19N3O2S/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34;1-17(19-7-10-22(29)13-19)31-25-15-20(14-24-23(25)16-27(2)26-24)18-5-8-21(9-6-18)28-11-4-12-32(28,3)30;1-10(11-3-4-13(25)5-11)26-17-7-12(6-15-14(17)8-24(2)23-15)16-9-27-19(22-16)18(20)21;1-11(12-3-4-14(22)5-12)23-18-7-13(17-9-24-10-19-17)6-16-15(18)8-21(2)20-16/h5,7,13-18H,4,6,8-12H2,1-3H3;5-6,8-9,14-17,19H,3-4,7,10-13H2,1-2H3;6-11,18H,3-5H2,1-2H3;6-12H,3-5H2,1-2H3/t17-,18+;17-,19+,32?;10-,11+;11-,12+/m1111/s1
InChIKeyFGXKFQDGTPAHPD-VOKJETQTSA-N
MW1685.04 g/mol
LogP17.97
Rot. Bonds19

About (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158028675) has the molecular formula C89H98F5N13O9S3 and a molecular weight of 1685.04 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID158028675
Molecular FormulaC89H98F5N13O9S3
Molecular Weight1685.04 g/mol
Exact Mass1683.67
IUPAC Name(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC=S1(=O)CCCN1c1ccc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cc1.C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2cscn2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C27H31F3N4O2.C25H29N3O3S.C19H19F2N3O2S.C18H19N3O2S/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34;1-17(19-7-10-22(29)13-19)31-25-15-20(14-24-23(25)16-27(2)26-24)18-5-8-21(9-6-18)28-11-4-12-32(28,3)30;1-10(11-3-4-13(25)5-11)26-17-7-12(6-15-14(17)8-24(2)23-15)16-9-27-19(22-16)18(20)21;1-11(12-3-4-14(22)5-12)23-18-7-13(17-9-24-10-19-17)6-16-15(18)8-21(2)20-16/h5,7,13-18H,4,6,8-12H2,1-3H3;5-6,8-9,14-17,19H,3-4,7,10-13H2,1-2H3;6-11,18H,3-5H2,1-2H3;6-12H,3-5H2,1-2H3/t17-,18+;17-,19+,32?;10-,11+;11-,12+/m1111/s1
InChIKeyFGXKFQDGTPAHPD-VOKJETQTSA-N
XLogP17.97
TPSA229.05 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.04
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-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-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 158028675) is (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is C=S1(=O)CCCN1c1ccc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cc1.C[C@@H](Oc1cc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(-c2cscn2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is FGXKFQDGTPAHPD-VOKJETQTSA-N. The full InChI is InChI=1S/C27H31F3N4O2.C25H29N3O3S.C19H19F2N3O2S.C18H19N3O2S/c1-17(18-4-6-21(35)12-18)36-26-15-20(14-24-22(26)16-33(3)31-24)19-5-7-25(23(13-19)27(28,29)30)34-10-8-32(2)9-11-34;1-17(19-7-10-22(29)13-19)31-25-15-20(14-24-23(25)16-27(2)26-24)18-5-8-21(9-6-18)28-11-4-12-32(28,3)30;1-10(11-3-4-13(25)5-11)26-17-7-12(6-15-14(17)8-24(2)23-15)16-9-27-19(22-16)18(20)21;1-11(12-3-4-14(22)5-12)23-18-7-13(17-9-24-10-19-17)6-16-15(18)8-21(2)20-16/h5,7,13-18H,4,6,8-12H2,1-3H3;5-6,8-9,14-17,19H,3-4,7,10-13H2,1-2H3;6-11,18H,3-5H2,1-2H3;6-12H,3-5H2,1-2H3/t17-,18+;17-,19+,32?;10-,11+;11-,12+/m1111/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1685.04 g/mol, XLogP of 17.97, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-(1,3-thiazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158028675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).