(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one

C24H27F3N4O2 — CID 139325411

IUPAC(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCCC(=O)C1
InChIInChI=1S/C24H27F3N4O2/c1-14(15-4-3-5-19(32)8-15)33-21-10-16(9-20-22(21)23(25)30(2)29-20)17-12-28-31(13-17)18-6-7-24(26,27)11-18/h9-10,12-15,18H,3-8,11H2,1-2H3/t14-,15+,18?/m1/s1
InChIKeyBWEJYAZCCOAETJ-ZCZZTKKGSA-N
MW460.50 g/mol
LogP5.46
Rot. Bonds5

About (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one

(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one (PubChem CID 139325411) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one
PubChem CID139325411
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCCC(=O)C1
InChIInChI=1S/C24H27F3N4O2/c1-14(15-4-3-5-19(32)8-15)33-21-10-16(9-20-22(21)23(25)30(2)29-20)17-12-28-31(13-17)18-6-7-24(26,27)11-18/h9-10,12-15,18H,3-8,11H2,1-2H3/t14-,15+,18?/m1/s1
InChIKeyBWEJYAZCCOAETJ-ZCZZTKKGSA-N
XLogP5.46
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one (CID 139325411) is (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one is C[C@@H](Oc1cc(-c2cnn(C3CCC(F)(F)C3)c2)cc2nn(C)c(F)c12)[C@H]1CCCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one?
The InChIKey is BWEJYAZCCOAETJ-ZCZZTKKGSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-14(15-4-3-5-19(32)8-15)33-21-10-16(9-20-22(21)23(25)30(2)29-20)17-12-28-31(13-17)18-6-7-24(26,27)11-18/h9-10,12-15,18H,3-8,11H2,1-2H3/t14-,15+,18?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one?
(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one has a molecular weight of 460.50 g/mol, XLogP of 5.46, 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-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one is sourced from PubChem (CID 139325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).