N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide

C26H24F3N5O3 — CID 90012981

IUPACN-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)c3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1ccnnc1
InChIInChI=1S/C26H24F3N5O3/c27-26(28,29)19-3-1-17(2-4-19)23(35)25(10-12-30-16-25)37-22-7-5-20(6-8-22)34(21-9-11-32-33-15-21)24(36)18-13-31-14-18/h1-9,11,15,18,30-31H,10,12-14,16H2/t25-/m1/s1
InChIKeySOMQCZVYMZIMKG-RUZDIDTESA-N
MW511.50 g/mol
LogP3.37
Rot. Bonds7

About N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide

N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide (PubChem CID 90012981) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
PubChem CID90012981
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC NameN-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)c3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1ccnnc1
InChIInChI=1S/C26H24F3N5O3/c27-26(28,29)19-3-1-17(2-4-19)23(35)25(10-12-30-16-25)37-22-7-5-20(6-8-22)34(21-9-11-32-33-15-21)24(36)18-13-31-14-18/h1-9,11,15,18,30-31H,10,12-14,16H2/t25-/m1/s1
InChIKeySOMQCZVYMZIMKG-RUZDIDTESA-N
XLogP3.37
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The IUPAC name of N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide (CID 90012981) is N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The canonical SMILES for N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide is O=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)c3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1ccnnc1.
What is the InChIKey of N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The InChIKey is SOMQCZVYMZIMKG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24F3N5O3/c27-26(28,29)19-3-1-17(2-4-19)23(35)25(10-12-30-16-25)37-22-7-5-20(6-8-22)34(21-9-11-32-33-15-21)24(36)18-13-31-14-18/h1-9,11,15,18,30-31H,10,12-14,16H2/t25-/m1/s1.
What are the key properties of N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-4-yl-N-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).