N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide

C27H26F3N5O3 — CID 90012244

IUPACN-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)Cc3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1cccnn1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)20-5-3-18(4-6-20)14-23(36)26(11-13-31-17-26)38-22-9-7-21(8-10-22)35(24-2-1-12-33-34-24)25(37)19-15-32-16-19/h1-10,12,19,31-32H,11,13-17H2/t26-/m1/s1
InChIKeySMXPQDYVQUDIAS-AREMUKBSSA-N
MW525.53 g/mol
LogP3.30
Rot. Bonds8

About N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide

N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide (PubChem CID 90012244) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
PubChem CID90012244
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
SMILESO=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)Cc3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1cccnn1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)20-5-3-18(4-6-20)14-23(36)26(11-13-31-17-26)38-22-9-7-21(8-10-22)35(24-2-1-12-33-34-24)25(37)19-15-32-16-19/h1-10,12,19,31-32H,11,13-17H2/t26-/m1/s1
InChIKeySMXPQDYVQUDIAS-AREMUKBSSA-N
XLogP3.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The IUPAC name of N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide (CID 90012244) is N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The canonical SMILES for N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide is O=C(C1CNC1)N(c1ccc(O[C@]2(C(=O)Cc3ccc(C(F)(F)F)cc3)CCNC2)cc1)c1cccnn1.
What is the InChIKey of N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
The InChIKey is SMXPQDYVQUDIAS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)20-5-3-18(4-6-20)14-23(36)26(11-13-31-17-26)38-22-9-7-21(8-10-22)35(24-2-1-12-33-34-24)25(37)19-15-32-16-19/h1-10,12,19,31-32H,11,13-17H2/t26-/m1/s1.
What are the key properties of N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide?
N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-3-yl-N-[4-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90012244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).