methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H24ClN3O4 — CID 42675024

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H24ClN3O4/c1-14-20(15(2)27-21(14)24(31)32-4)22(29)16(3)28(13-19-7-5-6-12-26-19)23(30)17-8-10-18(25)11-9-17/h5-12,16,27H,13H2,1-4H3
InChIKeyJWUTYBBJCJFENR-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.38
Rot. Bonds7

About methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42675024) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42675024
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H24ClN3O4/c1-14-20(15(2)27-21(14)24(31)32-4)22(29)16(3)28(13-19-7-5-6-12-26-19)23(30)17-8-10-18(25)11-9-17/h5-12,16,27H,13H2,1-4H3
InChIKeyJWUTYBBJCJFENR-UHFFFAOYSA-N
XLogP4.38
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822618
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674703
methyl 4-[(2R)-2-[(4-chlorobenzoyl)-(cyclopropylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141712
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141776
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141769
ethyl 4-[(2S)-2-[benzoyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141775

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42675024) is methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)N(Cc2ccccn2)C(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JWUTYBBJCJFENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-14-20(15(2)27-21(14)24(31)32-4)22(29)16(3)28(13-19-7-5-6-12-26-19)23(30)17-8-10-18(25)11-9-17/h5-12,16,27H,13H2,1-4H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42675024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).