2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide

C28H31ClFN4O3P — CID 177211200

IUPAC2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(P(C)(C)=O)c(F)c2)C1
InChIInChI=1S/C28H31ClFN4O3P/c1-17(2)19-8-6-7-9-21(19)28(27(36)33-23-14-32-25(29)13-20(23)26(35)31-3)15-34(16-28)18-10-11-24(22(30)12-18)38(4,5)37/h6-14,17H,15-16H2,1-5H3,(H,31,35)(H,33,36)
InChIKeyUYFIBYHRMIUVKC-UHFFFAOYSA-N
MW557.01 g/mol
LogP5.00
Rot. Bonds7

About 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide

2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (PubChem CID 177211200) has the molecular formula C28H31ClFN4O3P and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
PubChem CID177211200
Molecular FormulaC28H31ClFN4O3P
Molecular Weight557.01 g/mol
Exact Mass556.18
IUPAC Name2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(P(C)(C)=O)c(F)c2)C1
InChIInChI=1S/C28H31ClFN4O3P/c1-17(2)19-8-6-7-9-21(19)28(27(36)33-23-14-32-25(29)13-20(23)26(35)31-3)15-34(16-28)18-10-11-24(22(30)12-18)38(4,5)37/h6-14,17H,15-16H2,1-5H3,(H,31,35)(H,33,36)
InChIKeyUYFIBYHRMIUVKC-UHFFFAOYSA-N
XLogP5.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
CID 177211000
5-[[1-(4-carbamoylphenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211164
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-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105
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-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
CID 177211159
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
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-5-[[1-[5-(hydroxymethyl)pyrazin-2-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
CID 177211075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (CID 177211200) is 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(P(C)(C)=O)c(F)c2)C1.
What is the InChIKey of 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?
The InChIKey is UYFIBYHRMIUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN4O3P/c1-17(2)19-8-6-7-9-21(19)28(27(36)33-23-14-32-25(29)13-20(23)26(35)31-3)15-34(16-28)18-10-11-24(22(30)12-18)38(4,5)37/h6-14,17H,15-16H2,1-5H3,(H,31,35)(H,33,36).
What are the key properties of 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?
2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[1-(4-dimethylphosphoryl-3-fluorophenyl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).