2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone

C48H41F4N5O4 — CID 123691999

IUPAC2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCCC2c2ccc3ccc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3n2)cc1F
InChIInChI=1S/C48H41F4N5O4/c1-60-46-34(49)19-27(20-35(46)50)23-44(58)56-17-3-5-42(56)39-16-13-31-11-12-32(25-40(31)53-39)29-7-9-30(10-8-29)33-14-15-38-41(26-33)55-48(54-38)43-6-4-18-57(43)45(59)24-28-21-36(51)47(61-2)37(52)22-28/h7-16,19-22,25-26,42-43H,3-6,17-18,23-24H2,1-2H3,(H,54,55)
InChIKeyPHGYPYCUWSZHJL-UHFFFAOYSA-N
MW827.88 g/mol
LogP9.83
Rot. Bonds10

About 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone

2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 123691999) has the molecular formula C48H41F4N5O4 and a molecular weight of 827.88 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID123691999
Molecular FormulaC48H41F4N5O4
Molecular Weight827.88 g/mol
Exact Mass827.31
IUPAC Name2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1c(F)cc(CC(=O)N2CCCC2c2ccc3ccc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3n2)cc1F
InChIInChI=1S/C48H41F4N5O4/c1-60-46-34(49)19-27(20-35(46)50)23-44(58)56-17-3-5-42(56)39-16-13-31-11-12-32(25-40(31)53-39)29-7-9-30(10-8-29)33-14-15-38-41(26-33)55-48(54-38)43-6-4-18-57(43)45(59)24-28-21-36(51)47(61-2)37(52)22-28/h7-16,19-22,25-26,42-43H,3-6,17-18,23-24H2,1-2H3,(H,54,55)
InChIKeyPHGYPYCUWSZHJL-UHFFFAOYSA-N
XLogP9.83
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.88
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-ethoxy-2-(4-fluorophenyl)quinoline-7-carboxamide
CID 122431684
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide
CID 45171482
5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-(2-fluoro-4-methoxybenzyl)-2-pyrrolidinone
CID 45203049
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031971
N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
CID 67590491
N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
CID 67590494
2-(3,5-difluoro-4-methoxyphenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 67889152
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082869
2-[2-(trifluoromethoxy)phenyl]-1-[(2S)-2-[6-[4-[2-[(2S)-1-[2-[2-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 88486954
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 88868343
methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[4-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-benzo[c]chromen-8-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 89935302
methyl N-[1-[2-[6-[1-(4-ethoxy-3-fluorophenyl)-5-[2-[3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylcycloheptyl]-3,4,5,6-tetrahydro-1-benzazocin-9-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91481811

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone (CID 123691999) is 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone is COc1c(F)cc(CC(=O)N2CCCC2c2ccc3ccc(-c4ccc(-c5ccc6nc(C7CCCN7C(=O)Cc7cc(F)c(OC)c(F)c7)[nH]c6c5)cc4)cc3n2)cc1F.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is PHGYPYCUWSZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F4N5O4/c1-60-46-34(49)19-27(20-35(46)50)23-44(58)56-17-3-5-42(56)39-16-13-31-11-12-32(25-40(31)53-39)29-7-9-30(10-8-29)33-14-15-38-41(26-33)55-48(54-38)43-6-4-18-57(43)45(59)24-28-21-36(51)47(61-2)37(52)22-28/h7-16,19-22,25-26,42-43H,3-6,17-18,23-24H2,1-2H3,(H,54,55).
What are the key properties of 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone?
2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 827.88 g/mol, XLogP of 9.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyphenyl)-1-[2-[7-[4-[2-[1-[2-(3,5-difluoro-4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]quinolin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123691999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).