N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

C27H23ClF2N6O5 — CID 123278988

IUPACN-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NC2(C(=O)NCCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1
InChIInChI=1S/C27H23ClF2N6O5/c1-14-34-23(36-41-14)22-19(8-18(28)9-21(22)30)16-4-3-15(20(29)7-16)5-6-31-25(38)27(12-40-13-27)35-24(37)17-10-32-26(39-2)33-11-17/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,31,38)(H,35,37)
InChIKeyOPVRBTITQVJFAL-UHFFFAOYSA-N
MW584.97 g/mol
LogP3.30
Rot. Bonds9

About N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 123278988) has the molecular formula C27H23ClF2N6O5 and a molecular weight of 584.97 g/mol. Its IUPAC name is N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID123278988
Molecular FormulaC27H23ClF2N6O5
Molecular Weight584.97 g/mol
Exact Mass584.14
IUPAC NameN-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NC2(C(=O)NCCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1
InChIInChI=1S/C27H23ClF2N6O5/c1-14-34-23(36-41-14)22-19(8-18(28)9-21(22)30)16-4-3-15(20(29)7-16)5-6-31-25(38)27(12-40-13-27)35-24(37)17-10-32-26(39-2)33-11-17/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,31,38)(H,35,37)
InChIKeyOPVRBTITQVJFAL-UHFFFAOYSA-N
XLogP3.30
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.97
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridazine-4-carboxamide
CID 57382925
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 57383007
2-Methoxy-pyrimidine-5-carboxylic acid (1-{(S)-5-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-indan-1-ylcarbamoyl}-cyclopropyl)-amide
CID 57523216
Pyrimidine-5-carboxylic acid (3-{(S)-5-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-indan-1-ylcarbamoyl}-oxetan-3-yl)-amide
CID 60141041
Pyrimidine-5-carboxylic acid (1-{(S)-5-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-indan-1-ylcarbamoyl}-cyclopropyl)-amide
CID 60142570
2-Methoxy-pyrimidine-5-carboxylic acid (1-{(rac)-5-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-7-fluoro-indan-1-ylcarbamoyl}-cyclopropyl)-amide
CID 60142834
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoropyridin-2-yl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide
CID 57382746
3-(2,2,2-Trifluoro-acetylamino)-oxetane-3-carboxylic acid ((R)-1-{5-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-3-fluoro-pyridin-2-yl}-ethyl)-amide
CID 57382747
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide
CID 57382750
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 57382839
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
CID 57382878
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-1-methylimidazole-2-carboxamide
CID 57382963

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 123278988) is N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NC2(C(=O)NCCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1.
What is the InChIKey of N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is OPVRBTITQVJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O5/c1-14-34-23(36-41-14)22-19(8-18(28)9-21(22)30)16-4-3-15(20(29)7-16)5-6-31-25(38)27(12-40-13-27)35-24(37)17-10-32-26(39-2)33-11-17/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,31,38)(H,35,37).
What are the key properties of N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 584.97 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 123278988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).