(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C21H23F2N7O — CID 170373703

IUPAC(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(OC(F)F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H23F2N7O/c1-30(15-8-13-2-3-14(9-15)26-13)19-7-6-18(28-29-19)17-5-4-16(12-10-24-25-11-12)20(27-17)31-21(22)23/h4-7,10-11,13-15,21,26H,2-3,8-9H2,1H3,(H,24,25)/t13-,14+,15?
InChIKeyNBZCMCGNYUCZRU-YIONKMFJSA-N
MW427.46 g/mol
LogP3.25
Rot. Bonds6

About (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 170373703) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID170373703
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(OC(F)F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H23F2N7O/c1-30(15-8-13-2-3-14(9-15)26-13)19-7-6-18(28-29-19)17-5-4-16(12-10-24-25-11-12)20(27-17)31-21(22)23/h4-7,10-11,13-15,21,26H,2-3,8-9H2,1H3,(H,24,25)/t13-,14+,15?
InChIKeyNBZCMCGNYUCZRU-YIONKMFJSA-N
XLogP3.25
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 170373703) is (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN(c1ccc(-c2ccc(-c3cn[nH]c3)c(OC(F)F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NBZCMCGNYUCZRU-YIONKMFJSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-30(15-8-13-2-3-14(9-15)26-13)19-7-6-18(28-29-19)17-5-4-16(12-10-24-25-11-12)20(27-17)31-21(22)23/h4-7,10-11,13-15,21,26H,2-3,8-9H2,1H3,(H,24,25)/t13-,14+,15?.
What are the key properties of (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 427.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[6-[6-(difluoromethoxy)-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 170373703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).