4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C44H37F5N6O7 — CID 169294505

IUPAC4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1cccc2c1c(OCc1ccc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc1)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C
InChIInChI=1S/C44H37F5N6O7/c1-53(28-17-13-26(14-18-28)44(47,48)49)41(59)37-38(36-32(54(2)42(37)60)9-6-10-34(36)61-3)62-23-25-11-15-27(16-12-25)52-40(58)33-21-43(45,46)24-55(33)35(56)22-51-39(57)30-19-20-50-31-8-5-4-7-29(30)31/h4-20,33H,21-24H2,1-3H3,(H,51,57)(H,52,58)
InChIKeyIHXSJZXVYPCKAF-UHFFFAOYSA-N
MW856.81 g/mol
LogP6.57
Rot. Bonds11

About 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 169294505) has the molecular formula C44H37F5N6O7 and a molecular weight of 856.81 g/mol. Its IUPAC name is 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID169294505
Molecular FormulaC44H37F5N6O7
Molecular Weight856.81 g/mol
Exact Mass856.26
IUPAC Name4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1cccc2c1c(OCc1ccc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc1)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C
InChIInChI=1S/C44H37F5N6O7/c1-53(28-17-13-26(14-18-28)44(47,48)49)41(59)37-38(36-32(54(2)42(37)60)9-6-10-34(36)61-3)62-23-25-11-15-27(16-12-25)52-40(58)33-21-43(45,46)24-55(33)35(56)22-51-39(57)30-19-20-50-31-8-5-4-7-29(30)31/h4-20,33H,21-24H2,1-3H3,(H,51,57)(H,52,58)
InChIKeyIHXSJZXVYPCKAF-UHFFFAOYSA-N
XLogP6.57
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.81
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-[4,4-difluoro-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 168949027
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712594
N-[2-[4,4-difluoro-2-[[3-[2-methyl-2-(tetrazol-2-yl)propyl]-2-oxochromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712276
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
CID 177064143
N-[2-[2-[[4-[[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenoxy]methyl]phenyl]-methylcarbamoyl]-4-fluoro-4-phosphanylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170290629
N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 129088525
4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 54676573
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] quinoline-4-carboxylate
CID 78815301
N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 157146963
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
CID 156826823
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 169294505) is 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is COc1cccc2c1c(OCc1ccc(NC(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc1)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C.
What is the InChIKey of 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is IHXSJZXVYPCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F5N6O7/c1-53(28-17-13-26(14-18-28)44(47,48)49)41(59)37-38(36-32(54(2)42(37)60)9-6-10-34(36)61-3)62-23-25-11-15-27(16-12-25)52-40(58)33-21-43(45,46)24-55(33)35(56)22-51-39(57)30-19-20-50-31-8-5-4-7-29(30)31/h4-20,33H,21-24H2,1-3H3,(H,51,57)(H,52,58).
What are the key properties of 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 856.81 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 169294505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).