4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

C22H28F3N5O4 — CID 158841834

IUPAC4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N[C@@H](CO)COCCC(=O)N2CCC(c3ccc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C22H28F3N5O4/c1-14-19(11-27-29-21(14)33)28-17(12-31)13-34-9-6-20(32)30-7-4-15(5-8-30)18-3-2-16(10-26-18)22(23,24)25/h2-3,10-11,15,17,31H,4-9,12-13H2,1H3,(H2,28,29,33)/t17-/m0/s1
InChIKeyIYIMXWRNCUZABR-KRWDZBQOSA-N
MW483.49 g/mol
LogP2.08
Rot. Bonds9

About 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (PubChem CID 158841834) has the molecular formula C22H28F3N5O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
PubChem CID158841834
Molecular FormulaC22H28F3N5O4
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC Name4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N[C@@H](CO)COCCC(=O)N2CCC(c3ccc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C22H28F3N5O4/c1-14-19(11-27-29-21(14)33)28-17(12-31)13-34-9-6-20(32)30-7-4-15(5-8-30)18-3-2-16(10-26-18)22(23,24)25/h2-3,10-11,15,17,31H,4-9,12-13H2,1H3,(H2,28,29,33)/t17-/m0/s1
InChIKeyIYIMXWRNCUZABR-KRWDZBQOSA-N
XLogP2.08
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one with MolForge

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Related Compounds

(3R)-N-[(1S,4E,6E)-1-[3-[(1E,3Z)-3-carbamoyl-4-fluorohexa-1,3,5-trienyl]-2-pyridinyl]-5,7-difluoro-3-methylidenehepta-4,6-dienyl]morpholine-3-carboxamide
CID 118357918
4-[(3R)-3-methylmorpholin-4-yl]-6-[2-(trifluoromethyl)pyridin-3-yl]-1H-pyridin-2-one
CID 130344638
4-(3-methylmorpholin-4-yl)-6-[2-(trifluoromethyl)-3-pyridinyl]-1H-pyridin-2-one
CID 130356582
N-(1-hydroxy-3-methoxypropan-2-yl)-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303775
N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303936
N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyridazine-5-carboxamide
CID 138637528
N-(1-hydroxypropan-2-yl)-6-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyridazine-5-carboxamide
CID 138637529
6-[6-(difluoromethyl)pyridin-3-yl]-N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142410920
N-(2-hydroxyethyl)-6-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyridazine-5-carboxamide
CID 142410930
N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410963
6-[6-(difluoromethyl)pyridin-3-yl]-N-(1-hydroxypropan-2-yl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 142410969
N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-yl-6-[6-(trifluoromethyl)pyridin-3-yl]pyridazine-4-carboxamide
CID 142411038

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (CID 158841834) is 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is Cc1c(N[C@@H](CO)COCCC(=O)N2CCC(c3ccc(C(F)(F)F)cn3)CC2)cn[nH]c1=O.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
The InChIKey is IYIMXWRNCUZABR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28F3N5O4/c1-14-19(11-27-29-21(14)33)28-17(12-31)13-34-9-6-20(32)30-7-4-15(5-8-30)18-3-2-16(10-26-18)22(23,24)25/h2-3,10-11,15,17,31H,4-9,12-13H2,1H3,(H2,28,29,33)/t17-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?
4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one has a molecular weight of 483.49 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 158841834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).