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

C20H22FN3O2S — CID 161401726

IUPAC(3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCC(F)c1nc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-11(21)20-22-18(10-27-20)14-7-17-16(9-24(3)23-17)19(8-14)26-12(2)13-4-5-15(25)6-13/h7-13H,4-6H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyNXYJLCNIYYDMPJ-HDYSRYHKSA-N
MW387.48 g/mol
LogP4.86
Rot. Bonds5

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

(3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 161401726) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID161401726
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name(3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCC(F)c1nc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cs1
InChIInChI=1S/C20H22FN3O2S/c1-11(21)20-22-18(10-27-20)14-7-17-16(9-24(3)23-17)19(8-14)26-12(2)13-4-5-15(25)6-13/h7-13H,4-6H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyNXYJLCNIYYDMPJ-HDYSRYHKSA-N
XLogP4.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 161401726) is (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is CC(F)c1nc(-c2cc(O[C@H](C)[C@H]3CCC(=O)C3)c3cn(C)nc3c2)cs1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is NXYJLCNIYYDMPJ-HDYSRYHKSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-11(21)20-22-18(10-27-20)14-7-17-16(9-24(3)23-17)19(8-14)26-12(2)13-4-5-15(25)6-13/h7-13H,4-6H2,1-3H3/t11?,12-,13+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 387.48 g/mol, XLogP of 4.86, 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-[2-(1-fluoroethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 161401726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).