5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one

C22H17F4N5O3 — CID 170369489

IUPAC5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one
SMILESCc1cc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1-c1cc(=O)c2c(C(N)O)nncc2[nH]1
InChIInChI=1S/C22H17F4N5O3/c1-9-5-11(23)3-4-16(9)34-21-17(10(2)12(7-28-21)22(24,25)26)13-6-15(32)18-14(30-13)8-29-31-19(18)20(27)33/h3-8,20,33H,27H2,1-2H3,(H,30,32)
InChIKeyAMUBEADXQLMDFZ-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.90
Rot. Bonds4

About 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one

5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one (PubChem CID 170369489) has the molecular formula C22H17F4N5O3 and a molecular weight of 475.40 g/mol. Its IUPAC name is 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one
PubChem CID170369489
Molecular FormulaC22H17F4N5O3
Molecular Weight475.40 g/mol
Exact Mass475.13
IUPAC Name5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one
SMILESCc1cc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1-c1cc(=O)c2c(C(N)O)nncc2[nH]1
InChIInChI=1S/C22H17F4N5O3/c1-9-5-11(23)3-4-16(9)34-21-17(10(2)12(7-28-21)22(24,25)26)13-6-15(32)18-14(30-13)8-29-31-19(18)20(27)33/h3-8,20,33H,27H2,1-2H3,(H,30,32)
InChIKeyAMUBEADXQLMDFZ-UHFFFAOYSA-N
XLogP3.90
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one?
The IUPAC name of 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one (CID 170369489) is 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one.
What is the SMILES notation for 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one?
The canonical SMILES for 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one is Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1-c1cc(=O)c2c(C(N)O)nncc2[nH]1.
What is the InChIKey of 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one?
The InChIKey is AMUBEADXQLMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3/c1-9-5-11(23)3-4-16(9)34-21-17(10(2)12(7-28-21)22(24,25)26)13-6-15(32)18-14(30-13)8-29-31-19(18)20(27)33/h3-8,20,33H,27H2,1-2H3,(H,30,32).
What are the key properties of 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one?
5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one has a molecular weight of 475.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(hydroxy)methyl]-2-[2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrido[2,3-d]pyridazin-4-one is sourced from PubChem (CID 170369489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).