2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

C21H25ClN4O4S — CID 177210954

IUPAC2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H25ClN4O4S/c1-13(2)14-7-5-6-8-16(14)21(11-26(12-21)31(4,29)30)20(28)25-17-10-24-18(22)9-15(17)19(27)23-3/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyIVGVSZPBUKCKPM-UHFFFAOYSA-N
MW464.98 g/mol
LogP2.37
Rot. Bonds6

About 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide

2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (PubChem CID 177210954) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
PubChem CID177210954
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H25ClN4O4S/c1-13(2)14-7-5-6-8-16(14)21(11-26(12-21)31(4,29)30)20(28)25-17-10-24-18(22)9-15(17)19(27)23-3/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyIVGVSZPBUKCKPM-UHFFFAOYSA-N
XLogP2.37
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899
2-chloro-N-methyl-5-[[1-[4-(methylsulfamoylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211388
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211164
6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid
CID 177210972
2-chloro-N-methyl-5-[[1-(5-oxo-1,4-dihydroimidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211173
2-chloro-N-methyl-5-[[1-(3-methyl-5-oxo-4H-imidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211038
2-chloro-N-methyl-5-[[1-(2-oxaspiro[3.3]heptan-6-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211255
2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 177211373
2-chloro-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 177211075
4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
CID 177211000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide (CID 177210954) is 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(C)(=O)=O)C1.
What is the InChIKey of 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?
The InChIKey is IVGVSZPBUKCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-13(2)14-7-5-6-8-16(14)21(11-26(12-21)31(4,29)30)20(28)25-17-10-24-18(22)9-15(17)19(27)23-3/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,25,28).
What are the key properties of 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide?
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide has a molecular weight of 464.98 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 177210954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).