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

C24H28F2N4O2 — CID 147976198

IUPAC(3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(C)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H28F2N4O2/c1-14(15-4-5-19(31)8-15)32-21-10-16(9-20-22(21)23(25)29(3)28-20)17-12-27-30(13-17)18-6-7-24(2,26)11-18/h9-10,12-15,18H,4-8,11H2,1-3H3/t14-,15+,18?,24?/m1/s1
InChIKeyISIBXAFHBLJLEV-WZXOTANGSA-N
MW442.51 g/mol
LogP5.17
Rot. Bonds5

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

(3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 147976198) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID147976198
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name(3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(C)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C24H28F2N4O2/c1-14(15-4-5-19(31)8-15)32-21-10-16(9-20-22(21)23(25)29(3)28-20)17-12-27-30(13-17)18-6-7-24(2,26)11-18/h9-10,12-15,18H,4-8,11H2,1-3H3/t14-,15+,18?,24?/m1/s1
InChIKeyISIBXAFHBLJLEV-WZXOTANGSA-N
XLogP5.17
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.17
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-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 147976198) is (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCC(C)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is ISIBXAFHBLJLEV-WZXOTANGSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-14(15-4-5-19(31)8-15)32-21-10-16(9-20-22(21)23(25)29(3)28-20)17-12-27-30(13-17)18-6-7-24(2,26)11-18/h9-10,12-15,18H,4-8,11H2,1-3H3/t14-,15+,18?,24?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 442.51 g/mol, XLogP of 5.17, 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-[3-fluoro-6-[1-(3-fluoro-3-methylcyclopentyl)pyrazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 147976198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).