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

C29H37FN6O4 — CID 77445257

IUPACN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(COC)C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1
InChIInChI=1S/C29H37FN6O4/c1-20(31-2)27(37)33-25(19-40-3)29(39)36-15-6-7-23(36)17-35(16-13-21-9-11-22(30)12-10-21)28(38)24-18-34-14-5-4-8-26(34)32-24/h4-5,8-12,14,18,20,23,25,31H,6-7,13,15-17,19H2,1-3H3,(H,33,37)
InChIKeyDJEYBLSQPWYOAY-UHFFFAOYSA-N
MW552.65 g/mol
LogP1.89
Rot. Bonds12

About 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

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 (PubChem CID 77445257) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID77445257
Molecular FormulaC29H37FN6O4
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(COC)C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1
InChIInChI=1S/C29H37FN6O4/c1-20(31-2)27(37)33-25(19-40-3)29(39)36-15-6-7-23(36)17-35(16-13-21-9-11-22(30)12-10-21)28(38)24-18-34-14-5-4-8-26(34)32-24/h4-5,8-12,14,18,20,23,25,31H,6-7,13,15-17,19H2,1-3H3,(H,33,37)
InChIKeyDJEYBLSQPWYOAY-UHFFFAOYSA-N
XLogP1.89
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 51.89
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]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C)C(=O)NC(COC)C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1.
What is the InChIKey of 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?
The InChIKey is DJEYBLSQPWYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-20(31-2)27(37)33-25(19-40-3)29(39)36-15-6-7-23(36)17-35(16-13-21-9-11-22(30)12-10-21)28(38)24-18-34-14-5-4-8-26(34)32-24/h4-5,8-12,14,18,20,23,25,31H,6-7,13,15-17,19H2,1-3H3,(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 552.65 g/mol, XLogP of 1.89, 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]propanoyl]pyrrolidin-2-yl]methyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 77445257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).