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

C21H23F2N7O — CID 156527155

IUPACN-[(1R)-1-[4-amino-6-(difluoromethyl)-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)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H23F2N7O/c1-10-16-7-25-19(30-8-13-5-14(9-30)31-13)6-15(16)21(29-28-10)26-11(2)17-3-12(24)4-18(27-17)20(22)23/h3-4,6-7,11,13-14,20H,5,8-9H2,1-2H3,(H2,24,27)(H,26,29)/t11-,13?,14?/m1/s1
InChIKeyQYRVRMQKCXMRSP-LMWSTFAQSA-N
MW427.46 g/mol
LogP3.40
Rot. Bonds5

About N-[(1R)-1-[4-amino-6-(difluoromethyl)-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-(difluoromethyl)-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 156527155) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-amino-6-(difluoromethyl)-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-(difluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527155
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[(1R)-1-[4-amino-6-(difluoromethyl)-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)n2)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C21H23F2N7O/c1-10-16-7-25-19(30-8-13-5-14(9-30)31-13)6-15(16)21(29-28-10)26-11(2)17-3-12(24)4-18(27-17)20(22)23/h3-4,6-7,11,13-14,20H,5,8-9H2,1-2H3,(H2,24,27)(H,26,29)/t11-,13?,14?/m1/s1
InChIKeyQYRVRMQKCXMRSP-LMWSTFAQSA-N
XLogP3.40
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[4-amino-6-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156527155) is N-[(1R)-1-[4-amino-6-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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)n2)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of N-[(1R)-1-[4-amino-6-(difluoromethyl)-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 QYRVRMQKCXMRSP-LMWSTFAQSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-10-16-7-25-19(30-8-13-5-14(9-30)31-13)6-15(16)21(29-28-10)26-11(2)17-3-12(24)4-18(27-17)20(22)23/h3-4,6-7,11,13-14,20H,5,8-9H2,1-2H3,(H2,24,27)(H,26,29)/t11-,13?,14?/m1/s1.
What are the key properties of N-[(1R)-1-[4-amino-6-(difluoromethyl)-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-(difluoromethyl)-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 427.46 g/mol, XLogP of 3.40, 5 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-(difluoromethyl)-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 156527155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).