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

C25H31FN4O2 — CID 158140581

IUPAC(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
InChIInChI=1S/C25H31FN4O2/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/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3/t16-,17+,20?,25?/m1/s1
InChIKeyFTWRGYSQRIWSCA-SFJSVVISSA-N
MW438.55 g/mol
LogP5.33
Rot. Bonds5

About (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-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158140581) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (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-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID158140581
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(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
InChIInChI=1S/C25H31FN4O2/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/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3/t16-,17+,20?,25?/m1/s1
InChIKeyFTWRGYSQRIWSCA-SFJSVVISSA-N
XLogP5.33
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9914735, Example 41
CID 118401365
US10155751, Example 1
CID 126664227
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269
US10155751, Example 2
CID 126681027
US10155751, Example 5
CID 126681030
US10155751, Example 6
CID 126681031
US10155751, Example 7
CID 126681032
US10155751, Example 14
CID 126681035
US10155751, Example 22
CID 126681042
US10947243, Example 15
CID 156156694

Frequently Asked Questions

What is the IUPAC name of (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-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 158140581) is (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-(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-(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.
What is the InChIKey of (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 FTWRGYSQRIWSCA-SFJSVVISSA-N. The full InChI is InChI=1S/C25H31FN4O2/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/h10-11,13-14,16-17,20H,5-9,12H2,1-4H3/t16-,17+,20?,25?/m1/s1.
What are the key properties of (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-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 438.55 g/mol, XLogP of 5.33, 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-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158140581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).