(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one

C21H25FN4O2 — CID 148588016

IUPAC(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCC(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(F)n(C)nc3c2)cn1
InChIInChI=1S/C21H25FN4O2/c1-12(2)26-11-16(10-23-26)15-8-18-20(21(22)25(4)24-18)19(9-15)28-13(3)14-5-6-17(27)7-14/h8-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyNABZCTRCRNUFOF-KGLIPLIRSA-N
MW384.46 g/mol
LogP4.29
Rot. Bonds5

About (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 148588016) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID148588016
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCC(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(F)n(C)nc3c2)cn1
InChIInChI=1S/C21H25FN4O2/c1-12(2)26-11-16(10-23-26)15-8-18-20(21(22)25(4)24-18)19(9-15)28-13(3)14-5-6-17(27)7-14/h8-14H,5-7H2,1-4H3/t13-,14+/m1/s1
InChIKeyNABZCTRCRNUFOF-KGLIPLIRSA-N
XLogP4.29
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.29
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
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 148588016) is (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is CC(C)n1cc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3c(F)n(C)nc3c2)cn1.
What is the InChIKey of (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is NABZCTRCRNUFOF-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-12(2)26-11-16(10-23-26)15-8-18-20(21(22)25(4)24-18)19(9-15)28-13(3)14-5-6-17(27)7-14/h8-14H,5-7H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 384.46 g/mol, XLogP of 4.29, 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-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 148588016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).