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

C28H25ClF3N7 — CID 170150532

IUPAC8-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
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)c2nc[nH]c21)CN(c1ncc(C(F)(F)F)cn1)CC3
InChIInChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-19-10-26(2,29)22-23(36-14-35-22)27(19,3)24-18-13-38(9-8-20(18)37-39(24)21(15)17)25-33-11-16(12-34-25)28(30,31)32/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,35,36)
InChIKeyHTGLMBHHYAJVAF-UHFFFAOYSA-N
MW552.00 g/mol
LogP5.70
Rot. Bonds2

About 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

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 (PubChem CID 170150532) has the molecular formula C28H25ClF3N7 and a molecular weight of 552.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID170150532
Molecular FormulaC28H25ClF3N7
Molecular Weight552.00 g/mol
Exact Mass551.18
IUPAC Name8-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
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)c2nc[nH]c21)CN(c1ncc(C(F)(F)F)cn1)CC3
InChIInChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-19-10-26(2,29)22-23(36-14-35-22)27(19,3)24-18-13-38(9-8-20(18)37-39(24)21(15)17)25-33-11-16(12-34-25)28(30,31)32/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,35,36)
InChIKeyHTGLMBHHYAJVAF-UHFFFAOYSA-N
XLogP5.70
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
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
[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-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 163908452
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
8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene
CID 170176191
[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-[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-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
1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine
CID 142488463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(Cl)c2nc[nH]c21)CN(c1ncc(C(F)(F)F)cn1)CC3.
What is the InChIKey of 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?
The InChIKey is HTGLMBHHYAJVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-19-10-26(2,29)22-23(36-14-35-22)27(19,3)24-18-13-38(9-8-20(18)37-39(24)21(15)17)25-33-11-16(12-34-25)28(30,31)32/h5-7,10-12,14H,4,8-9,13H2,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 552.00 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).