(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

C21H23F3N4O2 — CID 157464732

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C21H23F3N4O2/c1-13(14-3-4-17(29)7-14)30-20-9-15(8-19-18(20)12-27(2)26-19)16-10-25-28(11-16)6-5-21(22,23)24/h8-14H,3-7H2,1-2H3/t13-,14+/m1/s1
InChIKeyBUIKNJFDNVAXCS-KGLIPLIRSA-N
MW420.44 g/mol
LogP4.53
Rot. Bonds6

About (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 157464732) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID157464732
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C21H23F3N4O2/c1-13(14-3-4-17(29)7-14)30-20-9-15(8-19-18(20)12-27(2)26-19)16-10-25-28(11-16)6-5-21(22,23)24/h8-14H,3-7H2,1-2H3/t13-,14+/m1/s1
InChIKeyBUIKNJFDNVAXCS-KGLIPLIRSA-N
XLogP4.53
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US9914735, Example 41
CID 118401365
US10155751, Example 1
CID 126664227
(4R)-4-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191642
(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191644
(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241957
(4R)-4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241987
US9914735, Example 40
CID 118401366
US9914735, Example 38
CID 118401369
US9914735, Example 32
CID 118401456
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269
US10155751, Example 2
CID 126681027

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 157464732) is (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is BUIKNJFDNVAXCS-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13(14-3-4-17(29)7-14)30-20-9-15(8-19-18(20)12-27(2)26-19)16-10-25-28(11-16)6-5-21(22,23)24/h8-14H,3-7H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 420.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 157464732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).