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

C25H20ClF2N7O4 — CID 57382925

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]pyridazine-4-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccnnc4)COC3)c(F)c2)no1
InChIInChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(10-38-11-25)34-23(36)14-3-4-30-31-9-14)21-19(28)5-15(8-29-21)17-6-16(26)7-18(27)20(17)22-33-13(2)39-35-22/h3-9,12H,10-11H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1
InChIKeyTWUIXZVQIZSZNL-GFCCVEGCSA-N
MW555.93 g/mol
LogP3.20
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]pyridazine-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]pyridazine-4-carboxamide (PubChem CID 57382925) has the molecular formula C25H20ClF2N7O4 and a molecular weight of 555.93 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]pyridazine-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]pyridazine-4-carboxamide
PubChem CID57382925
Molecular FormulaC25H20ClF2N7O4
Molecular Weight555.93 g/mol
Exact Mass555.12
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]pyridazine-4-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccnnc4)COC3)c(F)c2)no1
InChIInChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(10-38-11-25)34-23(36)14-3-4-30-31-9-14)21-19(28)5-15(8-29-21)17-6-16(26)7-18(27)20(17)22-33-13(2)39-35-22/h3-9,12H,10-11H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1
InChIKeyTWUIXZVQIZSZNL-GFCCVEGCSA-N
XLogP3.20
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 53.20
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]pyridazine-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]pyridazine-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]pyridazine-4-carboxamide (CID 57382925) 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]pyridazine-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]pyridazine-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]pyridazine-4-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccnnc4)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]pyridazine-4-carboxamide?
The InChIKey is TWUIXZVQIZSZNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(10-38-11-25)34-23(36)14-3-4-30-31-9-14)21-19(28)5-15(8-29-21)17-6-16(26)7-18(27)20(17)22-33-13(2)39-35-22/h3-9,12H,10-11H2,1-2H3,(H,32,37)(H,34,36)/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]pyridazine-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]pyridazine-4-carboxamide has a molecular weight of 555.93 g/mol, XLogP of 3.20, 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]pyridazine-4-carboxamide is sourced from PubChem (CID 57382925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).