(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

C22H22F3N3O2 — CID 142592495

IUPAC(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCc1cc(-c2nn(-c3cccc(OC(F)(F)F)c3)c3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-16(10-14(2)26-13)21-19-7-8-29-15(3)11-20(19)28(27-21)17-5-4-6-18(12-17)30-22(23,24)25/h4-6,9-10,12,15H,7-8,11H2,1-3H3/t15-/m1/s1
InChIKeyHVJBMPMPBWBNPO-OAHLLOKOSA-N
MW417.43 g/mol
LogP4.95
Rot. Bonds3

About (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 142592495) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID142592495
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCc1cc(-c2nn(-c3cccc(OC(F)(F)F)c3)c3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-16(10-14(2)26-13)21-19-7-8-29-15(3)11-20(19)28(27-21)17-5-4-6-18(12-17)30-22(23,24)25/h4-6,9-10,12,15H,7-8,11H2,1-3H3/t15-/m1/s1
InChIKeyHVJBMPMPBWBNPO-OAHLLOKOSA-N
XLogP4.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The IUPAC name of (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 142592495) is (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.
What is the SMILES notation for (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The canonical SMILES for (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is Cc1cc(-c2nn(-c3cccc(OC(F)(F)F)c3)c3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is HVJBMPMPBWBNPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-9-16(10-14(2)26-13)21-19-7-8-29-15(3)11-20(19)28(27-21)17-5-4-6-18(12-17)30-22(23,24)25/h4-6,9-10,12,15H,7-8,11H2,1-3H3/t15-/m1/s1.
What are the key properties of (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 417.43 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 142592495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).