2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol

C33H33F4N5O — CID 146382959

IUPAC2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(C(C)(C)O)c2[nH]ccc21)CN(c1ncc(C(F)(F)F)cc1F)CC3
InChIInChI=1S/C33H33F4N5O/c1-6-18-8-7-9-20-23-15-31(4,30(2,3)43)27-22(10-12-38-27)32(23,5)28-21-17-41(13-11-25(21)40-42(28)26(18)20)29-24(34)14-19(16-39-29)33(35,36)37/h7-10,12,14-16,38,43H,6,11,13,17H2,1-5H3
InChIKeyPAFYBOOSGFFGAV-UHFFFAOYSA-N
MW591.65 g/mol
LogP6.62
Rot. Bonds3

About 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol

2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol (PubChem CID 146382959) has the molecular formula C33H33F4N5O and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol
PubChem CID146382959
Molecular FormulaC33H33F4N5O
Molecular Weight591.65 g/mol
Exact Mass591.26
IUPAC Name2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(C(C)(C)O)c2[nH]ccc21)CN(c1ncc(C(F)(F)F)cc1F)CC3
InChIInChI=1S/C33H33F4N5O/c1-6-18-8-7-9-20-23-15-31(4,30(2,3)43)27-22(10-12-38-27)32(23,5)28-21-17-41(13-11-25(21)40-42(28)26(18)20)29-24(34)14-19(16-39-29)33(35,36)37/h7-10,12,14-16,38,43H,6,11,13,17H2,1-5H3
InChIKeyPAFYBOOSGFFGAV-UHFFFAOYSA-N
XLogP6.62
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol with MolForge

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Related Compounds

22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
CID 170150412
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-[5-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]-2-(2-ethyl-6-methylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142488458
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
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
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
[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
5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-diethylphenyl)-3-(7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 170176212
[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
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-[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
[4-[2-(2,6-diethylphenyl)-5-(5-propan-2-ylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-1H-indol-7-yl]methanol
CID 150736580

Frequently Asked Questions

What is the IUPAC name of 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol?
The IUPAC name of 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol (CID 146382959) is 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol.
What is the SMILES notation for 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol?
The canonical SMILES for 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(C(C)(C)O)c2[nH]ccc21)CN(c1ncc(C(F)(F)F)cc1F)CC3.
What is the InChIKey of 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol?
The InChIKey is PAFYBOOSGFFGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N5O/c1-6-18-8-7-9-20-23-15-31(4,30(2,3)43)27-22(10-12-38-27)32(23,5)28-21-17-41(13-11-25(21)40-42(28)26(18)20)29-24(34)14-19(16-39-29)33(35,36)37/h7-10,12,14-16,38,43H,6,11,13,17H2,1-5H3.
What are the key properties of 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol?
2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol has a molecular weight of 591.65 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol is sourced from PubChem (CID 146382959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).