N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H20Cl2F4N6O2 — CID 171918948

IUPACN-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#CC1=C(c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)N[C@H]3c2cc(Cl)ccc2Cl)C=CC(N)N1
InChIInChI=1S/C30H20Cl2F4N6O2/c31-15-1-3-21(32)20(10-15)26-25-22(40-28(43)13-7-14(30(34,35)36)9-16(33)8-13)11-19(17-2-4-24(38)39-23(17)12-37)18-5-6-42(27(18)25)29(44)41-26/h1-4,7-11,24,26,39H,5-6,38H2,(H,40,43)(H,41,44)/t24?,26-/m0/s1
InChIKeyBLKLIFBCNFHYBT-JKGBFCRXSA-N
MW643.43 g/mol
LogP6.26
Rot. Bonds4

About N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171918948) has the molecular formula C30H20Cl2F4N6O2 and a molecular weight of 643.43 g/mol. Its IUPAC name is N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171918948
Molecular FormulaC30H20Cl2F4N6O2
Molecular Weight643.43 g/mol
Exact Mass642.10
IUPAC NameN-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#CC1=C(c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)N[C@H]3c2cc(Cl)ccc2Cl)C=CC(N)N1
InChIInChI=1S/C30H20Cl2F4N6O2/c31-15-1-3-21(32)20(10-15)26-25-22(40-28(43)13-7-14(30(34,35)36)9-16(33)8-13)11-19(17-2-4-24(38)39-23(17)12-37)18-5-6-42(27(18)25)29(44)41-26/h1-4,7-11,24,26,39H,5-6,38H2,(H,40,43)(H,41,44)/t24?,26-/m0/s1
InChIKeyBLKLIFBCNFHYBT-JKGBFCRXSA-N
XLogP6.26
TPSA123.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.43
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577945
N-[5-(3-amino-1H-indazol-5-yl)-9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577892
N-[9-(2-chloro-5-fluorophenyl)-5-(3-methyl-4-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171577888
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(2-hydroxypropan-2-yl)benzamide
CID 171577994
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171578063
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750022
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821812
N-[5-amino-9-(2-chloro-5-fluorophenyl)-3,3-difluoro-11-oxo-1,6,10-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171578113
N-[3-(2-chloro-5-fluorophenyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619719
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619071

Frequently Asked Questions

What is the IUPAC name of N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171918948) is N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#CC1=C(c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2CCN4C(=O)N[C@H]3c2cc(Cl)ccc2Cl)C=CC(N)N1.
What is the InChIKey of N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BLKLIFBCNFHYBT-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H20Cl2F4N6O2/c31-15-1-3-21(32)20(10-15)26-25-22(40-28(43)13-7-14(30(34,35)36)9-16(33)8-13)11-19(17-2-4-24(38)39-23(17)12-37)18-5-6-42(27(18)25)29(44)41-26/h1-4,7-11,24,26,39H,5-6,38H2,(H,40,43)(H,41,44)/t24?,26-/m0/s1.
What are the key properties of N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 643.43 g/mol, XLogP of 6.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R)-5-(2-amino-6-cyano-1,2-dihydropyridin-5-yl)-9-(2,5-dichlorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171918948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).