(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid

C22H24F3N5O5 — CID 151166475

IUPAC(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
SMILESNC(=O)CC[C@](N)(C(=O)O)C(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H24F3N5O5/c23-22(24,25)14-3-1-2-4-16(14)35-13-8-11-30(12-9-13)18-6-5-15(28-29-18)19(32)21(27,20(33)34)10-7-17(26)31/h1-6,13H,7-12,27H2,(H2,26,31)(H,33,34)/t21-/m1/s1
InChIKeyNBIXHGVFUSCDFE-OAQYLSRUSA-N
MW495.46 g/mol
LogP1.77
Rot. Bonds9

About (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid

(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid (PubChem CID 151166475) has the molecular formula C22H24F3N5O5 and a molecular weight of 495.46 g/mol. Its IUPAC name is (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
PubChem CID151166475
Molecular FormulaC22H24F3N5O5
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Name(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
SMILESNC(=O)CC[C@](N)(C(=O)O)C(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H24F3N5O5/c23-22(24,25)14-3-1-2-4-16(14)35-13-8-11-30(12-9-13)18-6-5-15(28-29-18)19(32)21(27,20(33)34)10-7-17(26)31/h1-6,13H,7-12,27H2,(H2,26,31)(H,33,34)/t21-/m1/s1
InChIKeyNBIXHGVFUSCDFE-OAQYLSRUSA-N
XLogP1.77
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-6-(4-(3-(trifluoromethoxy)benzoyl)piperidin-1-yl)pyridazine-3-carboxamide
CID 46224650
6-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)pyridazine-3-carboxamide
CID 46225425
N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
CID 16731685
3-[6-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid
CID 57392695
4-[6-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]benzoic acid
CID 57399624
6-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)pyridazine-3-carboxylic acid
CID 46225426
2-[[6-[4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]amino]propanoic acid
CID 57647112
5-Amino-5-oxo-2-[[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]amino]pentanoic acid
CID 57647114
N-(2-amino-2-oxoethyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
CID 57647115
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
CID 57647116
N-(2-Cyclopropyl-2-hydroxyethyl)-6-{4-[2-(trifluoromethy)phenoxy]piperidin-1-yl}pyridazine-3-carboxamide
CID 57647121
4-Amino-4-oxo-2-[[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]amino]butanoic acid
CID 57647130

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid?
The IUPAC name of (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid (CID 151166475) is (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid.
What is the SMILES notation for (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid?
The canonical SMILES for (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid is NC(=O)CC[C@](N)(C(=O)O)C(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid?
The InChIKey is NBIXHGVFUSCDFE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24F3N5O5/c23-22(24,25)14-3-1-2-4-16(14)35-13-8-11-30(12-9-13)18-6-5-15(28-29-18)19(32)21(27,20(33)34)10-7-17(26)31/h1-6,13H,7-12,27H2,(H2,26,31)(H,33,34)/t21-/m1/s1.
What are the key properties of (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid?
(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid has a molecular weight of 495.46 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid is sourced from PubChem (CID 151166475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).