(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine

C20H21F3N8O — CID 156527181

IUPAC(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C20H21F3N8O/c1-9-14-6-26-17(31-7-11-4-12(8-31)32-11)5-13(14)19(30-29-9)28-18(25)15-2-10(24)3-16(27-15)20(21,22)23/h2-3,5-6,11-12,18H,4,7-8,25H2,1H3,(H2,24,27)(H,28,30)/t11?,12?,18-/m0/s1
InChIKeySVJQZNVNXAQOFS-GFJXOLGBSA-N
MW446.44 g/mol
LogP2.38
Rot. Bonds4

About (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine

(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine (PubChem CID 156527181) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine.

Molecular Properties

Compound Name(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
PubChem CID156527181
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C20H21F3N8O/c1-9-14-6-26-17(31-7-11-4-12(8-31)32-11)5-13(14)19(30-29-9)28-18(25)15-2-10(24)3-16(27-15)20(21,22)23/h2-3,5-6,11-12,18H,4,7-8,25H2,1H3,(H2,24,27)(H,28,30)/t11?,12?,18-/m0/s1
InChIKeySVJQZNVNXAQOFS-GFJXOLGBSA-N
XLogP2.38
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The IUPAC name of (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine (CID 156527181) is (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine.
What is the SMILES notation for (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The canonical SMILES for (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine is Cc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The InChIKey is SVJQZNVNXAQOFS-GFJXOLGBSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-9-14-6-26-17(31-7-11-4-12(8-31)32-11)5-13(14)19(30-29-9)28-18(25)15-2-10(24)3-16(27-15)20(21,22)23/h2-3,5-6,11-12,18H,4,7-8,25H2,1H3,(H2,24,27)(H,28,30)/t11?,12?,18-/m0/s1.
What are the key properties of (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine?
(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine has a molecular weight of 446.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]methanediamine is sourced from PubChem (CID 156527181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).