9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C30H18ClF8N7O — CID 171577971

IUPAC9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cc(F)cc34)cc(Nc3cc(C(F)(F)F)[nH]n3)c3c2N1CC3
InChIInChI=1S/C30H18ClF8N7O/c31-19-2-1-12(32)7-17(19)25-24-21(42-27-16-8-13(33)9-18(29(34,35)36)14(16)3-5-40-27)10-20(15-4-6-46(26(15)24)28(47)43-25)41-23-11-22(44-45-23)30(37,38)39/h1-3,5,7-11,25H,4,6H2,(H,40,42)(H,43,47)(H2,41,44,45)
InChIKeyFGNNBTBCVKQIDL-UHFFFAOYSA-N
MW679.96 g/mol
LogP8.59
Rot. Bonds5

About 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 171577971) has the molecular formula C30H18ClF8N7O and a molecular weight of 679.96 g/mol. Its IUPAC name is 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID171577971
Molecular FormulaC30H18ClF8N7O
Molecular Weight679.96 g/mol
Exact Mass679.11
IUPAC Name9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cc(F)cc34)cc(Nc3cc(C(F)(F)F)[nH]n3)c3c2N1CC3
InChIInChI=1S/C30H18ClF8N7O/c31-19-2-1-12(32)7-17(19)25-24-21(42-27-16-8-13(33)9-18(29(34,35)36)14(16)3-5-40-27)10-20(15-4-6-46(26(15)24)28(47)43-25)41-23-11-22(44-45-23)30(37,38)39/h1-3,5,7-11,25H,4,6H2,(H,40,42)(H,43,47)(H2,41,44,45)
InChIKeyFGNNBTBCVKQIDL-UHFFFAOYSA-N
XLogP8.59
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.96
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 171577971) is 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cc(F)cc34)cc(Nc3cc(C(F)(F)F)[nH]n3)c3c2N1CC3.
What is the InChIKey of 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is FGNNBTBCVKQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF8N7O/c31-19-2-1-12(32)7-17(19)25-24-21(42-27-16-8-13(33)9-18(29(34,35)36)14(16)3-5-40-27)10-20(15-4-6-46(26(15)24)28(47)43-25)41-23-11-22(44-45-23)30(37,38)39/h1-3,5,7-11,25H,4,6H2,(H,40,42)(H,43,47)(H2,41,44,45).
What are the key properties of 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 679.96 g/mol, XLogP of 8.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-5-fluorophenyl)-7-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-5-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 171577971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).