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

C22H25FN4O2 — CID 153170792

IUPAC(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C22H25FN4O2/c1-13(14-6-7-18(28)8-14)29-20-10-15(9-19-21(20)22(23)26(2)25-19)16-11-24-27(12-16)17-4-3-5-17/h9-14,17H,3-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyWEECMAVVUVSEDP-KGLIPLIRSA-N
MW396.47 g/mol
LogP4.44
Rot. Bonds5

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

(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 153170792) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID153170792
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
InChIInChI=1S/C22H25FN4O2/c1-13(14-6-7-18(28)8-14)29-20-10-15(9-19-21(20)22(23)26(2)25-19)16-11-24-27(12-16)17-4-3-5-17/h9-14,17H,3-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyWEECMAVVUVSEDP-KGLIPLIRSA-N
XLogP4.44
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.44
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-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 153170792) is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is WEECMAVVUVSEDP-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13(14-6-7-18(28)8-14)29-20-10-15(9-19-21(20)22(23)26(2)25-19)16-11-24-27(12-16)17-4-3-5-17/h9-14,17H,3-8H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.44, 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-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 153170792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).