5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine

C22H23F3N4O2 — CID 142592338

IUPAC5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
SMILESCOc1cc(-n2nc(-c3cnc(N)c(C)c3)c3c2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2/c1-12-8-14(11-27-21(12)26)20-16-6-7-31-13(2)9-18(16)29(28-20)15-4-5-17(22(23,24)25)19(10-15)30-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeyWQFXIBFYOKJZRU-CYBMUJFWSA-N
MW432.45 g/mol
LogP4.36
Rot. Bonds3

About 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine

5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine (PubChem CID 142592338) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
PubChem CID142592338
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
SMILESCOc1cc(-n2nc(-c3cnc(N)c(C)c3)c3c2C[C@@H](C)OCC3)ccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2/c1-12-8-14(11-27-21(12)26)20-16-6-7-31-13(2)9-18(16)29(28-20)15-4-5-17(22(23,24)25)19(10-15)30-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeyWQFXIBFYOKJZRU-CYBMUJFWSA-N
XLogP4.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine with MolForge

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Related Compounds

(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592596
5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
CID 156689097
(6R)-3-(2,6-dimethyl-4-pyridinyl)-1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592334
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
CID 142592340
4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide
CID 153325669
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592496
1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(6-methyl-3-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 151594253
(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 147781305
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 153325696
1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592491
methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
CID 142592405

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine?
The IUPAC name of 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine (CID 142592338) is 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine.
What is the SMILES notation for 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine?
The canonical SMILES for 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine is COc1cc(-n2nc(-c3cnc(N)c(C)c3)c3c2C[C@@H](C)OCC3)ccc1C(F)(F)F.
What is the InChIKey of 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine?
The InChIKey is WQFXIBFYOKJZRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-12-8-14(11-27-21(12)26)20-16-6-7-31-13(2)9-18(16)29(28-20)15-4-5-17(22(23,24)25)19(10-15)30-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,26,27)/t13-/m1/s1.
What are the key properties of 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine?
5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine has a molecular weight of 432.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine is sourced from PubChem (CID 142592338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).