(3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

C75H94N12O9 — CID 158489235

About (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158489235) has the molecular formula C75H94N12O9 and a molecular weight of 1307.65 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
• PubChem CID: 158489235
• Molecular Formula: C75H94N12O9
• Molecular Weight: 1307.65 g/mol
• Exact Mass: 1306.73
• IUPAC Name: (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
• SMILES: Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CC4CC4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn([C@@H]4CCOC(C)(C)C4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn([C@H]4CO[C@@H]5CCCO[C@@H]54)c3)cc2nn1C
• InChI: InChI=1S/C26H32N4O4.C26H34N4O3.C23H28N4O2/c1-15-25-21(28-29(15)3)10-18(11-24(25)34-16(2)17-6-7-20(31)9-17)19-12-27-30(13-19)22-14-33-23-5-4-8-32-26(22)23;1-16-25-23(28-29(16)5)11-19(12-24(25)33-17(2)18-6-7-22(31)10-18)20-14-27-30(15-20)21-8-9-32-26(3,4)13-21;1-14-23-21(25-26(14)3)9-18(19-11-24-27(13-19)12-16-4-5-16)10-22(23)29-15(2)17-6-7-20(28)8-17/h10-13,16-17,22-23,26H,4-9,14H2,1-3H3;11-12,14-15,17-18,21H,6-10,13H2,1-5H3;9-11,13,15-17H,4-8,12H2,1-3H3/t16-,17+,22+,23-,26-;17-,18+,21-;15-,17+/m111/s1
• InChIKey: HIMJIDZVDKMDLB-DKUBDCQWSA-N
• XLogP: 13.30
• TPSA: 213.51 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.65
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?

The IUPAC name of (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 158489235) is (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?

The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CC4CC4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn([C@@H]4CCOC(C)(C)C4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn([C@H]4CO[C@@H]5CCCO[C@@H]54)c3)cc2nn1C.

What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?

The InChIKey is HIMJIDZVDKMDLB-DKUBDCQWSA-N. The full InChI is InChI=1S/C26H32N4O4.C26H34N4O3.C23H28N4O2/c1-15-25-21(28-29(15)3)10-18(11-24(25)34-16(2)17-6-7-20(31)9-17)19-12-27-30(13-19)22-14-33-23-5-4-8-32-26(22)23;1-16-25-23(28-29(16)5)11-19(12-24(25)33-17(2)18-6-7-22(31)10-18)20-14-27-30(15-20)21-8-9-32-26(3,4)13-21;1-14-23-21(25-26(14)3)9-18(19-11-24-27(13-19)12-16-4-5-16)10-22(23)29-15(2)17-6-7-20(28)8-17/h10-13,16-17,22-23,26H,4-9,14H2,1-3H3;11-12,14-15,17-18,21H,6-10,13H2,1-5H3;9-11,13,15-17H,4-8,12H2,1-3H3/t16-,17+,22+,23-,26-;17-,18+,21-;15-,17+/m111/s1.

What are the key properties of (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?

(3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1307.65 g/mol, XLogP of 13.30, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-[(4R)-2,2-dimethyloxan-4-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158489235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).