N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

C30H30F3N5O3 — CID 146482201

IUPACN-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCC(C)(F)F)cc12
InChIInChI=1S/C30H30F3N5O3/c1-15-9-19(31)10-16(2)26(15)41-24-8-7-18(29(4,5)40)11-20(24)22-13-38-17(3)36-37-27(38)25-21(22)12-23(35-25)28(39)34-14-30(6,32)33/h7-13,35,40H,14H2,1-6H3,(H,34,39)
InChIKeyFDDQFRVMIQODNE-UHFFFAOYSA-N
MW565.60 g/mol
LogP6.35
Rot. Bonds7

About N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide

N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (PubChem CID 146482201) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
PubChem CID146482201
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC NameN-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCC(C)(F)F)cc12
InChIInChI=1S/C30H30F3N5O3/c1-15-9-19(31)10-16(2)26(15)41-24-8-7-18(29(4,5)40)11-20(24)22-13-38-17(3)36-37-27(38)25-21(22)12-23(35-25)28(39)34-14-30(6,32)33/h7-13,35,40H,14H2,1-6H3,(H,34,39)
InChIKeyFDDQFRVMIQODNE-UHFFFAOYSA-N
XLogP6.35
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide with MolForge

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Related Compounds

8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
CID 175012833
N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide
CID 146482216
7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140519
N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140520
ethane;4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-N-[[4-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-methylmethanamine
CID 168980432
N-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 170563903
N-[4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980278
4-[2-[4-[2-(2-aminoethoxy)ethoxy]-2,6-dimethylphenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980335
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 171432023
N-ethyl-8-[5-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)oxyphenyl]-5-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 146482151
1-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 167168507
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431392

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The IUPAC name of N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide (CID 146482201) is N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The canonical SMILES for N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn2c(C)nnc2c2[nH]c(C(=O)NCC(C)(F)F)cc12.
What is the InChIKey of N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
The InChIKey is FDDQFRVMIQODNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-15-9-19(31)10-16(2)26(15)41-24-8-7-18(29(4,5)40)11-20(24)22-13-38-17(3)36-37-27(38)25-21(22)12-23(35-25)28(39)34-14-30(6,32)33/h7-13,35,40H,14H2,1-6H3,(H,34,39).
What are the key properties of N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide?
N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 146482201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).