(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

C22H26FN3O2 — CID 161080456

IUPAC(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C
InChIInChI=1S/C22H26FN3O2/c1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeySRPAZQUIPYEDHZ-CVEARBPZSA-N
MW383.47 g/mol
LogP4.46
Rot. Bonds6

About (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 161080456) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID161080456
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C
InChIInChI=1S/C22H26FN3O2/c1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t15-,16+/m1/s1
InChIKeySRPAZQUIPYEDHZ-CVEARBPZSA-N
XLogP4.46
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 161080456) is (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3ccn(CCF)c3)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is SRPAZQUIPYEDHZ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-14-22-20(24-25(14)3)11-18(17-6-8-26(13-17)9-7-23)12-21(22)28-15(2)16-4-5-19(27)10-16/h6,8,11-13,15-16H,4-5,7,9-10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 383.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrrol-3-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 161080456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).