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

C21H22F3N7O — CID 156527355

IUPACN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H22F3N7O/c1-10-16-7-26-19(31-8-13-5-14(9-31)32-13)6-15(16)20(30-29-10)27-11(2)17-3-12(25)4-18(28-17)21(22,23)24/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3,(H2,25,28)(H,27,30)/t11-,13?,14?/m1/s1
InChIKeyCNVSIQQSSIQRON-LMWSTFAQSA-N
MW445.45 g/mol
LogP3.48
Rot. Bonds4

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

N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527355) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527355
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H22F3N7O/c1-10-16-7-26-19(31-8-13-5-14(9-31)32-13)6-15(16)20(30-29-10)27-11(2)17-3-12(25)4-18(28-17)21(22,23)24/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3,(H2,25,28)(H,27,30)/t11-,13?,14?/m1/s1
InChIKeyCNVSIQQSSIQRON-LMWSTFAQSA-N
XLogP3.48
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156527355) is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is CNVSIQQSSIQRON-LMWSTFAQSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-10-16-7-26-19(31-8-13-5-14(9-31)32-13)6-15(16)20(30-29-10)27-11(2)17-3-12(25)4-18(28-17)21(22,23)24/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3,(H2,25,28)(H,27,30)/t11-,13?,14?/m1/s1.
What are the key properties of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 445.45 g/mol, XLogP of 3.48, 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-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).