methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate

C19H18ClN3O4 — CID 109080454

IUPACmethyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(C(=O)N3CCCC3)ccn2)c1
InChIInChI=1S/C19H18ClN3O4/c1-27-19(26)13-4-5-14(20)15(11-13)22-17(24)16-10-12(6-7-21-16)18(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyVSHMQJDMQSEDSI-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate

methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109080454) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109080454
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(C(=O)N3CCCC3)ccn2)c1
InChIInChI=1S/C19H18ClN3O4/c1-27-19(26)13-4-5-14(20)15(11-13)22-17(24)16-10-12(6-7-21-16)18(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyVSHMQJDMQSEDSI-UHFFFAOYSA-N
XLogP3.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109090698
N-(2-chlorophenyl)-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080420
methyl 4-chloro-3-[(4-morpholin-4-ylpyridine-2-carbonyl)amino]benzoate
CID 109206683
2-(azepane-1-carbonyl)-N-(2,5-dichlorophenyl)pyridine-4-carboxamide
CID 109090794
N-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080395
4-(azepane-1-carbonyl)-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 109090713
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
N-(2,6-dichlorophenyl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081176
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (CID 109080454) is methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(C(=O)N3CCCC3)ccn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is VSHMQJDMQSEDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-19(26)13-4-5-14(20)15(11-13)22-17(24)16-10-12(6-7-21-16)18(25)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24).
What are the key properties of methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 387.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109080454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).