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-4-carboxamide

C25H22ClF2N7O4 — CID 57382964

IUPACN-[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-4-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cn(C)cn4)COC3)c(F)c2)no1
InChIInChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(9-38-10-25)33-23(36)19-8-35(3)11-30-19)21-18(28)4-14(7-29-21)16-5-15(26)6-17(27)20(16)22-32-13(2)39-34-22/h4-8,11-12H,9-10H2,1-3H3,(H,31,37)(H,33,36)/t12-/m1/s1
InChIKeyDURQIALVBWTDJS-GFCCVEGCSA-N
MW557.95 g/mol
LogP3.15
Rot. Bonds7

About 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-4-carboxamide

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-4-carboxamide (PubChem CID 57382964) has the molecular formula C25H22ClF2N7O4 and a molecular weight of 557.95 g/mol. Its IUPAC name is 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-4-carboxamide.

Molecular Properties

Compound NameN-[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-4-carboxamide
PubChem CID57382964
Molecular FormulaC25H22ClF2N7O4
Molecular Weight557.95 g/mol
Exact Mass557.14
IUPAC NameN-[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-4-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cn(C)cn4)COC3)c(F)c2)no1
InChIInChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(9-38-10-25)33-23(36)19-8-35(3)11-30-19)21-18(28)4-14(7-29-21)16-5-15(26)6-17(27)20(16)22-32-13(2)39-34-22/h4-8,11-12H,9-10H2,1-3H3,(H,31,37)(H,33,36)/t12-/m1/s1
InChIKeyDURQIALVBWTDJS-GFCCVEGCSA-N
XLogP3.15
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.95
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-4-carboxamide?
The IUPAC name of 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-4-carboxamide (CID 57382964) is 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-4-carboxamide.
What is the SMILES notation for 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-4-carboxamide?
The canonical SMILES for 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-4-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cn(C)cn4)COC3)c(F)c2)no1.
What is the InChIKey of 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-4-carboxamide?
The InChIKey is DURQIALVBWTDJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(9-38-10-25)33-23(36)19-8-35(3)11-30-19)21-18(28)4-14(7-29-21)16-5-15(26)6-17(27)20(16)22-32-13(2)39-34-22/h4-8,11-12H,9-10H2,1-3H3,(H,31,37)(H,33,36)/t12-/m1/s1.
What are the key properties of 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-4-carboxamide?
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-4-carboxamide has a molecular weight of 557.95 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-4-carboxamide is sourced from PubChem (CID 57382964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).