N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide

C22H20F2N4O3 — CID 170711295

IUPACN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(C(F)F)CNC4)cc3)cc21
InChIInChI=1S/C22H20F2N4O3/c1-28-17-9-15(6-7-18(17)31-21(28)30)14-4-2-13(3-5-14)8-16(10-25)27-20(29)22(19(23)24)11-26-12-22/h2-7,9,16,19,26H,8,11-12H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyPECCCRJKCQRXOT-INIZCTEOSA-N
MW426.42 g/mol
LogP2.20
Rot. Bonds6

About N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide

N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide (PubChem CID 170711295) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide
PubChem CID170711295
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC NameN-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(C(F)F)CNC4)cc3)cc21
InChIInChI=1S/C22H20F2N4O3/c1-28-17-9-15(6-7-18(17)31-21(28)30)14-4-2-13(3-5-14)8-16(10-25)27-20(29)22(19(23)24)11-26-12-22/h2-7,9,16,19,26H,8,11-12H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyPECCCRJKCQRXOT-INIZCTEOSA-N
XLogP2.20
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide (CID 170711295) is N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(C(F)F)CNC4)cc3)cc21.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide?
The InChIKey is PECCCRJKCQRXOT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-28-17-9-15(6-7-18(17)31-21(28)30)14-4-2-13(3-5-14)8-16(10-25)27-20(29)22(19(23)24)11-26-12-22/h2-7,9,16,19,26H,8,11-12H2,1H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide?
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3-(difluoromethyl)azetidine-3-carboxamide is sourced from PubChem (CID 170711295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).