N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C35H27ClF10N6O — CID 168916117

IUPACN-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCCc1ccc(-c2ccc(Cl)c3c(C)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C35H27ClF10N6O/c1-3-19-4-5-20(21-6-7-24(36)27-15(2)49-52(30(21)27)14-33(39,40)41)29(47-19)25(10-16-8-17(37)11-18(38)9-16)48-26(53)13-51-32-28(31(50-51)35(44,45)46)22-12-23(22)34(32,42)43/h4-9,11,22-23,25H,3,10,12-14H2,1-2H3,(H,48,53)/t22-,23+,25?/m0/s1
InChIKeyRDYYLECCPOZRPM-YGHPRADISA-N
MW773.07 g/mol
LogP8.99
Rot. Bonds9

About N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 168916117) has the molecular formula C35H27ClF10N6O and a molecular weight of 773.07 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID168916117
Molecular FormulaC35H27ClF10N6O
Molecular Weight773.07 g/mol
Exact Mass772.18
IUPAC NameN-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCCc1ccc(-c2ccc(Cl)c3c(C)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
InChIInChI=1S/C35H27ClF10N6O/c1-3-19-4-5-20(21-6-7-24(36)27-15(2)49-52(30(21)27)14-33(39,40)41)29(47-19)25(10-16-8-17(37)11-18(38)9-16)48-26(53)13-51-32-28(31(50-51)35(44,45)46)22-12-23(22)34(32,42)43/h4-9,11,22-23,25H,3,10,12-14H2,1-2H3,(H,48,53)/t22-,23+,25?/m0/s1
InChIKeyRDYYLECCPOZRPM-YGHPRADISA-N
XLogP8.99
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.07
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 139429583
[2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite
CID 168914452
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 138470213
N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 134275981
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-[3-methyl-3-(methyl-methylidene-oxo-λ6-sulfanyl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 147973524
[2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane
CID 168914529
N-[(1S)-1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 170287925
2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate
CID 170187489
N-[(1S)-1-[3-[4-chloro-3-[(1-methylcyclopropyl)sulfonylamino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 146247869
1-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid
CID 168825856
N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 170195321
3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid
CID 175912564

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 168916117) is N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CCc1ccc(-c2ccc(Cl)c3c(C)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.
What is the InChIKey of N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is RDYYLECCPOZRPM-YGHPRADISA-N. The full InChI is InChI=1S/C35H27ClF10N6O/c1-3-19-4-5-20(21-6-7-24(36)27-15(2)49-52(30(21)27)14-33(39,40)41)29(47-19)25(10-16-8-17(37)11-18(38)9-16)48-26(53)13-51-32-28(31(50-51)35(44,45)46)22-12-23(22)34(32,42)43/h4-9,11,22-23,25H,3,10,12-14H2,1-2H3,(H,48,53)/t22-,23+,25?/m0/s1.
What are the key properties of N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 773.07 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 168916117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).