3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride

C45H51ClF6N8O6S — CID 160874780

IUPAC3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride
SMILESCCn1nc(-c2cncc(C3(N)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CCn1nc(-c2cncc(C3(NS(=O)C(C)(C)C)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CO.Cl
InChIInChI=1S/C24H27F3N4O3S.C20H19F3N4O2.CH4O.ClH/c1-5-31-21(34-19-8-6-17(7-9-19)24(25,26)27)11-20(29-31)16-10-18(13-28-12-16)23(14-33-15-23)30-35(32)22(2,3)4;1-2-27-18(29-16-5-3-14(4-6-16)20(21,22)23)8-17(26-27)13-7-15(10-25-9-13)19(24)11-28-12-19;1-2;/h6-13,30H,5,14-15H2,1-4H3;3-10H,2,11-12,24H2,1H3;2H,1H3;1H
InChIKeyKXLYUSCKHUOJKB-UHFFFAOYSA-N
MW981.46 g/mol
LogP9.04
Rot. Bonds12

About 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride

3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride (PubChem CID 160874780) has the molecular formula C45H51ClF6N8O6S and a molecular weight of 981.46 g/mol. Its IUPAC name is 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride.

Molecular Properties

Compound Name3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride
PubChem CID160874780
Molecular FormulaC45H51ClF6N8O6S
Molecular Weight981.46 g/mol
Exact Mass980.32
IUPAC Name3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride
SMILESCCn1nc(-c2cncc(C3(N)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CCn1nc(-c2cncc(C3(NS(=O)C(C)(C)C)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CO.Cl
InChIInChI=1S/C24H27F3N4O3S.C20H19F3N4O2.CH4O.ClH/c1-5-31-21(34-19-8-6-17(7-9-19)24(25,26)27)11-20(29-31)16-10-18(13-28-12-16)23(14-33-15-23)30-35(32)22(2,3)4;1-2-27-18(29-16-5-3-14(4-6-16)20(21,22)23)8-17(26-27)13-7-15(10-25-9-13)19(24)11-28-12-19;1-2;/h6-13,30H,5,14-15H2,1-4H3;3-10H,2,11-12,24H2,1H3;2H,1H3;1H
InChIKeyKXLYUSCKHUOJKB-UHFFFAOYSA-N
XLogP9.04
TPSA173.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.46
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride?
The IUPAC name of 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride (CID 160874780) is 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride.
What is the SMILES notation for 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride?
The canonical SMILES for 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride is CCn1nc(-c2cncc(C3(N)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CCn1nc(-c2cncc(C3(NS(=O)C(C)(C)C)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.CO.Cl.
What is the InChIKey of 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride?
The InChIKey is KXLYUSCKHUOJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S.C20H19F3N4O2.CH4O.ClH/c1-5-31-21(34-19-8-6-17(7-9-19)24(25,26)27)11-20(29-31)16-10-18(13-28-12-16)23(14-33-15-23)30-35(32)22(2,3)4;1-2-27-18(29-16-5-3-14(4-6-16)20(21,22)23)8-17(26-27)13-7-15(10-25-9-13)19(24)11-28-12-19;1-2;/h6-13,30H,5,14-15H2,1-4H3;3-10H,2,11-12,24H2,1H3;2H,1H3;1H.
What are the key properties of 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride?
3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride has a molecular weight of 981.46 g/mol, XLogP of 9.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-amine;N-[3-[5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-3-pyridinyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide;methanol;hydrochloride is sourced from PubChem (CID 160874780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).