[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone

C25H26F3N5O3 — CID 155208495

IUPAC[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](c3nnc(N)cc3C)CC2C)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H26F3N5O3/c1-14-10-22(29)31-32-23(14)16-8-9-33(15(2)11-16)24(34)17-4-6-19(20(12-17)35-3)36-18-5-7-21(30-13-18)25(26,27)28/h4-7,10,12-13,15-16H,8-9,11H2,1-3H3,(H2,29,31)/t15?,16-/m0/s1
InChIKeyXHAQCMACHADJHT-LYKKTTPLSA-N
MW501.51 g/mol
LogP4.99
Rot. Bonds5

About [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone

[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone (PubChem CID 155208495) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
PubChem CID155208495
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](c3nnc(N)cc3C)CC2C)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H26F3N5O3/c1-14-10-22(29)31-32-23(14)16-8-9-33(15(2)11-16)24(34)17-4-6-19(20(12-17)35-3)36-18-5-7-21(30-13-18)25(26,27)28/h4-7,10,12-13,15-16H,8-9,11H2,1-3H3,(H2,29,31)/t15?,16-/m0/s1
InChIKeyXHAQCMACHADJHT-LYKKTTPLSA-N
XLogP4.99
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[4-methoxy-5-[(6-methoxy-3-pyridinyl)oxy]-2-pyridinyl]methanone;4-methoxy-5-[(6-methoxy-3-pyridinyl)oxy]pyridine-2-carboxylic acid;5-methyl-6-[(2S,4S)-2-methylpiperidin-4-yl]pyridazin-3-amine
CID 165059166
[4-(6-amino-4-methylpyridazin-3-yl)piperidin-1-yl]-[2-fluoro-4-(4-fluorophenoxy)-5-methoxyphenyl]methanone
CID 139416152
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]methanone
CID 138674755
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 124686970
N-[7-chloro-1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134278288
[(2R)-2-methylpiperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 82705641
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-methoxy-5-(4-methoxyphenoxy)-2-pyridinyl]methanone
CID 138674698
2-[4-[4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 119136071
(4-methoxyphenyl)-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
CID 24688123
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22110365
4-[(6-acetyl-3-pyridinyl)oxy]-3-methoxybenzoic acid
CID 83110917

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone (CID 155208495) is [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone is COc1cc(C(=O)N2CC[C@H](c3nnc(N)cc3C)CC2C)ccc1Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
The InChIKey is XHAQCMACHADJHT-LYKKTTPLSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-14-10-22(29)31-32-23(14)16-8-9-33(15(2)11-16)24(34)17-4-6-19(20(12-17)35-3)36-18-5-7-21(30-13-18)25(26,27)28/h4-7,10,12-13,15-16H,8-9,11H2,1-3H3,(H2,29,31)/t15?,16-/m0/s1.
What are the key properties of [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone?
[(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone has a molecular weight of 501.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(6-amino-4-methylpyridazin-3-yl)-2-methylpiperidin-1-yl]-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 155208495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).