N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

C36H44FN7O4 — CID 77445341

IUPACN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(Oc2ccncc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H44FN7O4/c1-24(38-5)33(45)41-32(36(2,3)4)35(47)44-22-29(48-28-13-16-39-17-14-28)20-27(44)21-43(19-15-25-9-11-26(37)12-10-25)34(46)30-23-42-18-7-6-8-31(42)40-30/h6-14,16-18,23-24,27,29,32,38H,15,19-22H2,1-5H3,(H,41,45)
InChIKeyWITYXHCASVIYJD-UHFFFAOYSA-N
MW657.79 g/mol
LogP3.74
Rot. Bonds12

About N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 77445341) has the molecular formula C36H44FN7O4 and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID77445341
Molecular FormulaC36H44FN7O4
Molecular Weight657.79 g/mol
Exact Mass657.34
IUPAC NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(Oc2ccncc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C
InChIInChI=1S/C36H44FN7O4/c1-24(38-5)33(45)41-32(36(2,3)4)35(47)44-22-29(48-28-13-16-39-17-14-28)20-27(44)21-43(19-15-25-9-11-26(37)12-10-25)34(46)30-23-42-18-7-6-8-31(42)40-30/h6-14,16-18,23-24,27,29,32,38H,15,19-22H2,1-5H3,(H,41,45)
InChIKeyWITYXHCASVIYJD-UHFFFAOYSA-N
XLogP3.74
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.79
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 77445341) is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC(Oc2ccncc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is WITYXHCASVIYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O4/c1-24(38-5)33(45)41-32(36(2,3)4)35(47)44-22-29(48-28-13-16-39-17-14-28)20-27(44)21-43(19-15-25-9-11-26(37)12-10-25)34(46)30-23-42-18-7-6-8-31(42)40-30/h6-14,16-18,23-24,27,29,32,38H,15,19-22H2,1-5H3,(H,41,45).
What are the key properties of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide?
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 657.79 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 77445341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).