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

C25H22ClF2N7O4 — CID 57382963

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-2-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4nccn4C)COC3)c(F)c2)no1
InChIInChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(10-38-11-25)33-23(36)22-29-4-5-35(22)3)20-18(28)6-14(9-30-20)16-7-15(26)8-17(27)19(16)21-32-13(2)39-34-21/h4-9,12H,10-11H2,1-3H3,(H,31,37)(H,33,36)/t12-/m1/s1
InChIKeyKUCUOSJPMAZFBW-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-2-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-2-carboxamide (PubChem CID 57382963) 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-2-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-2-carboxamide
PubChem CID57382963
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-2-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4nccn4C)COC3)c(F)c2)no1
InChIInChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(10-38-11-25)33-23(36)22-29-4-5-35(22)3)20-18(28)6-14(9-30-20)16-7-15(26)8-17(27)19(16)21-32-13(2)39-34-21/h4-9,12H,10-11H2,1-3H3,(H,31,37)(H,33,36)/t12-/m1/s1
InChIKeyKUCUOSJPMAZFBW-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-2-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-2-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-2-carboxamide (CID 57382963) 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-2-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-2-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-2-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4nccn4C)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-2-carboxamide?
The InChIKey is KUCUOSJPMAZFBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H22ClF2N7O4/c1-12(31-24(37)25(10-38-11-25)33-23(36)22-29-4-5-35(22)3)20-18(28)6-14(9-30-20)16-7-15(26)8-17(27)19(16)21-32-13(2)39-34-21/h4-9,12H,10-11H2,1-3H3,(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-2-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-2-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-2-carboxamide is sourced from PubChem (CID 57382963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).