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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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).