(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine

C19H19F3N8O — CID 156526749

IUPAC(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12
InChIInChI=1S/C19H19F3N8O/c1-8-11-5-25-16(30-6-14-13(30)7-31-14)4-10(11)18(29-28-8)27-17(24)12-2-9(23)3-15(26-12)19(20,21)22/h2-5,13-14,17H,6-7,24H2,1H3,(H2,23,26)(H,27,29)/t13?,14-,17-/m0/s1
InChIKeyHIMMDWOJYUYHDV-HUUYTVAOSA-N
MW432.41 g/mol
LogP1.99
Rot. Bonds4

About (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine

(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine (PubChem CID 156526749) has the molecular formula C19H19F3N8O and a molecular weight of 432.41 g/mol. Its IUPAC name is (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine
PubChem CID156526749
Molecular FormulaC19H19F3N8O
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC Name(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine
SMILESCc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12
InChIInChI=1S/C19H19F3N8O/c1-8-11-5-25-16(30-6-14-13(30)7-31-14)4-10(11)18(29-28-8)27-17(24)12-2-9(23)3-15(26-12)19(20,21)22/h2-5,13-14,17H,6-7,24H2,1H3,(H2,23,26)(H,27,29)/t13?,14-,17-/m0/s1
InChIKeyHIMMDWOJYUYHDV-HUUYTVAOSA-N
XLogP1.99
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.99
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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine (CID 156526749) is (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine is Cc1nnc(N[C@H](N)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12.
What is the InChIKey of (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine?
The InChIKey is HIMMDWOJYUYHDV-HUUYTVAOSA-N. The full InChI is InChI=1S/C19H19F3N8O/c1-8-11-5-25-16(30-6-14-13(30)7-31-14)4-10(11)18(29-28-8)27-17(24)12-2-9(23)3-15(26-12)19(20,21)22/h2-5,13-14,17H,6-7,24H2,1H3,(H2,23,26)(H,27,29)/t13?,14-,17-/m0/s1.
What are the key properties of (1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine?
(1S)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]-N'-[4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine has a molecular weight of 432.41 g/mol, XLogP of 1.99, 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-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-yl]methanediamine is sourced from PubChem (CID 156526749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).