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

C20H20F3N7O — CID 156526750

IUPACN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12
InChIInChI=1S/C20H20F3N7O/c1-9-13-6-25-18(30-7-16-15(30)8-31-16)5-12(13)19(29-28-9)26-10(2)14-3-11(24)4-17(27-14)20(21,22)23/h3-6,10,15-16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t10-,15?,16+/m1/s1
InChIKeyGHIQHLFVMSPAMP-RXANSBRASA-N
MW431.42 g/mol
LogP3.09
Rot. Bonds4

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

N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526750) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156526750
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12
InChIInChI=1S/C20H20F3N7O/c1-9-13-6-25-18(30-7-16-15(30)8-31-16)5-12(13)19(29-28-9)26-10(2)14-3-11(24)4-17(27-14)20(21,22)23/h3-6,10,15-16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t10-,15?,16+/m1/s1
InChIKeyGHIQHLFVMSPAMP-RXANSBRASA-N
XLogP3.09
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine (CID 156526750) is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@@H]4OCC43)ncc12.
What is the InChIKey of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is GHIQHLFVMSPAMP-RXANSBRASA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-9-13-6-25-18(30-7-16-15(30)8-31-16)5-12(13)19(29-28-9)26-10(2)14-3-11(24)4-17(27-14)20(21,22)23/h3-6,10,15-16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t10-,15?,16+/m1/s1.
What are the key properties of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 431.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1S)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).