N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide

C28H20ClF6N5O4 — CID 57382746

IUPACN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cc(F)cc(C(F)(F)F)c4)COC3)c(F)c2)no1
InChIInChI=1S/C28H20ClF6N5O4/c1-12(37-26(42)27(10-43-11-27)39-25(41)14-3-16(28(33,34)35)6-18(30)4-14)23-21(32)5-15(9-36-23)19-7-17(29)8-20(31)22(19)24-38-13(2)44-40-24/h3-9,12H,10-11H2,1-2H3,(H,37,42)(H,39,41)/t12-/m1/s1
InChIKeyQVHUHDRWZBREHP-GFCCVEGCSA-N
MW639.94 g/mol
LogP5.57
Rot. Bonds7

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide (PubChem CID 57382746) has the molecular formula C28H20ClF6N5O4 and a molecular weight of 639.94 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide
PubChem CID57382746
Molecular FormulaC28H20ClF6N5O4
Molecular Weight639.94 g/mol
Exact Mass639.11
IUPAC NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cc(F)cc(C(F)(F)F)c4)COC3)c(F)c2)no1
InChIInChI=1S/C28H20ClF6N5O4/c1-12(37-26(42)27(10-43-11-27)39-25(41)14-3-16(28(33,34)35)6-18(30)4-14)23-21(32)5-15(9-36-23)19-7-17(29)8-20(31)22(19)24-38-13(2)44-40-24/h3-9,12H,10-11H2,1-2H3,(H,37,42)(H,39,41)/t12-/m1/s1
InChIKeyQVHUHDRWZBREHP-GFCCVEGCSA-N
XLogP5.57
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide (CID 57382746) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cc(F)cc(C(F)(F)F)c4)COC3)c(F)c2)no1.
What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide?
The InChIKey is QVHUHDRWZBREHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C28H20ClF6N5O4/c1-12(37-26(42)27(10-43-11-27)39-25(41)14-3-16(28(33,34)35)6-18(30)4-14)23-21(32)5-15(9-36-23)19-7-17(29)8-20(31)22(19)24-38-13(2)44-40-24/h3-9,12H,10-11H2,1-2H3,(H,37,42)(H,39,41)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide?
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide has a molecular weight of 639.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]oxetane-3-carboxamide is sourced from PubChem (CID 57382746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).