N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide

C27H39FN6O4 — CID 77445303

IUPACN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)C(C)OC
InChIInChI=1S/C27H39FN6O4/c1-18(29-3)25(35)31-23(19(2)38-5)26(36)34-14-6-7-22(34)17-33(27(37)24-30-13-16-32(24)4)15-12-20-8-10-21(28)11-9-20/h8-11,13,16,18-19,22-23,29H,6-7,12,14-15,17H2,1-5H3,(H,31,35)
InChIKeyYDZCQSGBAIIXHI-UHFFFAOYSA-N
MW530.65 g/mol
LogP1.36
Rot. Bonds12

About N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide

N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide (PubChem CID 77445303) has the molecular formula C27H39FN6O4 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
PubChem CID77445303
Molecular FormulaC27H39FN6O4
Molecular Weight530.65 g/mol
Exact Mass530.30
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)C(C)OC
InChIInChI=1S/C27H39FN6O4/c1-18(29-3)25(35)31-23(19(2)38-5)26(36)34-14-6-7-22(34)17-33(27(37)24-30-13-16-32(24)4)15-12-20-8-10-21(28)11-9-20/h8-11,13,16,18-19,22-23,29H,6-7,12,14-15,17H2,1-5H3,(H,31,35)
InChIKeyYDZCQSGBAIIXHI-UHFFFAOYSA-N
XLogP1.36
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 77445257
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53373646
N-[[1-[2-(cyclohexen-1-yl)-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-6-fluoro-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 123654665
(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 146587508
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
(2S)-N-[(2S,3R)-1-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[2-[(2R,3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyethoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 88883120
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 53373861
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 148822387
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxamide
CID 157373397
(2S)-N-[(2S,3R)-1-[(2S)-2-[[(2,2-difluoroacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[(2,2-difluoroacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S,3R)-1-[(2S)-2-[[(2-fluoroacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[(2-fluoroacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3R)-1-[(2S)-2-[[[2-(methylamino)acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[[2-(methylamino)acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]propanamide
CID 159379053

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide (CID 77445303) is N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)C(C)OC.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The InChIKey is YDZCQSGBAIIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN6O4/c1-18(29-3)25(35)31-23(19(2)38-5)26(36)34-14-6-7-22(34)17-33(27(37)24-30-13-16-32(24)4)15-12-20-8-10-21(28)11-9-20/h8-11,13,16,18-19,22-23,29H,6-7,12,14-15,17H2,1-5H3,(H,31,35).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 1.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 77445303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).