(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

C48H59FN8O4 — CID 159219218

IUPAC(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC(C)(F)C4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C
InChIInChI=1S/C25H31FN4O2.C23H28N4O2/c1-15-24-22(28-29(15)4)10-18(11-23(24)32-16(2)17-5-6-21(31)9-17)19-13-27-30(14-19)20-7-8-25(3,26)12-20;1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3;10-13,15-16,19H,4-9H2,1-3H3/t16-,17+,20?,25?;15-,16+/m11/s1
InChIKeyKRLVHYNJHPXDBF-GPCUMOHXSA-N
MW831.05 g/mol
LogP9.94
Rot. Bonds10

About (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 159219218) has the molecular formula C48H59FN8O4 and a molecular weight of 831.05 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID159219218
Molecular FormulaC48H59FN8O4
Molecular Weight831.05 g/mol
Exact Mass830.46
IUPAC Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC(C)(F)C4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C
InChIInChI=1S/C25H31FN4O2.C23H28N4O2/c1-15-24-22(28-29(15)4)10-18(11-23(24)32-16(2)17-5-6-21(31)9-17)19-13-27-30(14-19)20-7-8-25(3,26)12-20;1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3;10-13,15-16,19H,4-9H2,1-3H3/t16-,17+,20?,25?;15-,16+/m11/s1
InChIKeyKRLVHYNJHPXDBF-GPCUMOHXSA-N
XLogP9.94
TPSA123.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.05
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one with MolForge

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Related Compounds

US10155751, Example 1
CID 126664227
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 2
CID 126681027
US10155751, Example 5
CID 126681030
US10155751, Example 7
CID 126681032
US10155751, Example 14
CID 126681035
US10155751, Example 22
CID 126681042
US9914735, Example 45
CID 118386401
US9914735, Example 47
CID 118401313
US10155751, Example 9
CID 126664266
US10155751, Example 16
CID 126681037

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 159219218) is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)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(C4CCC(C)(F)C4)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is KRLVHYNJHPXDBF-GPCUMOHXSA-N. The full InChI is InChI=1S/C25H31FN4O2.C23H28N4O2/c1-15-24-22(28-29(15)4)10-18(11-23(24)32-16(2)17-5-6-21(31)9-17)19-13-27-30(14-19)20-7-8-25(3,26)12-20;1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3;10-13,15-16,19H,4-9H2,1-3H3/t16-,17+,20?,25?;15-,16+/m11/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 831.05 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 159219218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).