3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C33H31ClF3N5 — CID 167255795

IUPAC3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3c1CC=CC(C)=C3)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C33H31ClF3N5/c1-4-21-9-7-10-22(5-2)30(21)42-31(25-12-13-28(34)26-16-20(3)8-6-11-24(25)26)27-19-41(15-14-29(27)40-42)32-38-17-23(18-39-32)33(35,36)37/h6-10,12-13,16-18H,4-5,11,14-15,19H2,1-3H3
InChIKeyOFSFYZMKNPZHAG-UHFFFAOYSA-N
MW590.09 g/mol
LogP8.20
Rot. Bonds5

About 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 167255795) has the molecular formula C33H31ClF3N5 and a molecular weight of 590.09 g/mol. Its IUPAC name is 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID167255795
Molecular FormulaC33H31ClF3N5
Molecular Weight590.09 g/mol
Exact Mass589.22
IUPAC Name3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3c1CC=CC(C)=C3)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C33H31ClF3N5/c1-4-21-9-7-10-22(5-2)30(21)42-31(25-12-13-28(34)26-16-20(3)8-6-11-24(25)26)27-19-41(15-14-29(27)40-42)32-38-17-23(18-39-32)33(35,36)37/h6-10,12-13,16-18H,4-5,11,14-15,19H2,1-3H3
InChIKeyOFSFYZMKNPZHAG-UHFFFAOYSA-N
XLogP8.20
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

2-[2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-5-yl]propan-2-ol
CID 137353323
2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 163908452
[7-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-benzimidazol-4-yl]methanol
CID 137353276
2-(2,6-diethylphenyl)-3-(7-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;ethane
CID 142488578
2-(2,6-diethylphenyl)-3-(7-fluoro-6-methyl-1H-indol-4-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;methane
CID 142488422
[2-(chloromethyl)-4-fluorophenyl]-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methanone
CID 139533120
[4-[2-(2,6-diethylphenyl)-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1-methylindol-7-yl]phosphane
CID 170176771
[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate
CID 139543366
9-chloro-15-ethyl-2,8-dimethyl-22-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6,17,18,22-pentazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
CID 170150522
8-chloro-15-ethyl-2,8-dimethyl-22-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6,17,18,22-pentazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),5,9,11,13,15,18-octaene
CID 170150532
5-(3-chloro-5-cyclopropyl-2-pyridinyl)-3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142488381
tris[[2-[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carbonyl]-5-fluorophenyl]methyl] phosphate
CID 139533253

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 167255795) is 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3c1CC=CC(C)=C3)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is OFSFYZMKNPZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5/c1-4-21-9-7-10-22(5-2)30(21)42-31(25-12-13-28(34)26-16-20(3)8-6-11-24(25)26)27-19-41(15-14-29(27)40-42)32-38-17-23(18-39-32)33(35,36)37/h6-10,12-13,16-18H,4-5,11,14-15,19H2,1-3H3.
What are the key properties of 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 590.09 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-methyl-9H-benzo[7]annulen-1-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 167255795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).