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

C28H25ClF3N7 — CID 170150522

IUPAC9-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
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=C(Cl)C(C)c2[nH]cnc21)CN(c1ncc(C(F)(F)F)cn1)CC3
InChIInChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-20-21(29)14(2)22-24(36-13-35-22)27(20,3)25-18-12-38(9-8-19(18)37-39(25)23(15)17)26-33-10-16(11-34-26)28(30,31)32/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,35,36)
InChIKeyXLGDXXOUYOULGT-UHFFFAOYSA-N
MW552.00 g/mol
LogP5.92
Rot. Bonds2

About 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

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 (PubChem CID 170150522) has the molecular formula C28H25ClF3N7 and a molecular weight of 552.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID170150522
Molecular FormulaC28H25ClF3N7
Molecular Weight552.00 g/mol
Exact Mass551.18
IUPAC Name9-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
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=C(Cl)C(C)c2[nH]cnc21)CN(c1ncc(C(F)(F)F)cn1)CC3
InChIInChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-20-21(29)14(2)22-24(36-13-35-22)27(20,3)25-18-12-38(9-8-19(18)37-39(25)23(15)17)26-33-10-16(11-34-26)28(30,31)32/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,35,36)
InChIKeyXLGDXXOUYOULGT-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc2c1-n1nc3c(c1C1(C)C2=C(Cl)C(C)c2[nH]cnc21)CN(c1ncc(C(F)(F)F)cn1)CC3.
What is the InChIKey of 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?
The InChIKey is XLGDXXOUYOULGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7/c1-4-15-6-5-7-17-20-21(29)14(2)22-24(36-13-35-22)27(20,3)25-18-12-38(9-8-19(18)37-39(25)23(15)17)26-33-10-16(11-34-26)28(30,31)32/h5-7,10-11,13-14H,4,8-9,12H2,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 552.00 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170150522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).