N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

C21H21F4N5O — CID 156526916

IUPACN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H21F4N5O/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)27-20-15-10-18(30-6-8-31-9-7-30)26-11-16(15)13(2)28-29-20/h3-5,10-12H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyHYJYZPKAGJRUOU-GFCCVEGCSA-N
MW435.43 g/mol
LogP4.50
Rot. Bonds4

About N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526916) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156526916
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H21F4N5O/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)27-20-15-10-18(30-6-8-31-9-7-30)26-11-16(15)13(2)28-29-20/h3-5,10-12H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyHYJYZPKAGJRUOU-GFCCVEGCSA-N
XLogP4.50
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Apy0201
CID 56927660
Mrtx0902
CID 156526655
Sos1-IN-11
CID 156526876
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10118096
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
N*1*-[7-(4-Morpholin-4-yl-phenyl)-[1,6]naphthyridin-5-yl]-propane-1,3-diamine
CID 9820420
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyridin-2-amine
CID 9914027
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-morpholinopyridazine
CID 10207537
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(dimethylamino)pyridazine
CID 44374706
CID 118869552
CID 118869552
(3R)-4-[4-(2-fluoro-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 122585589

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 156526916) is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCOCC3)ncc12.
What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is HYJYZPKAGJRUOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F4N5O/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)27-20-15-10-18(30-6-8-31-9-7-30)26-11-16(15)13(2)28-29-20/h3-5,10-12H,6-9H2,1-2H3,(H,27,29)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 435.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).