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

C20H23ClFN7 — CID 170322799

IUPAC(1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2.Cl
InChIInChI=1S/C20H22FN7.ClH/c1-28(15-8-13-2-3-14(9-15)24-13)19-7-6-18(26-27-19)17-5-4-16(20(21)25-17)12-10-22-23-11-12;/h4-7,10-11,13-15,24H,2-3,8-9H2,1H3,(H,22,23);1H/t13-,14+,15?;
InChIKeyKBSDKZKZROXODF-WQHDNMCPSA-N
MW415.90 g/mol
LogP3.21
Rot. Bonds4

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

(1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 170322799) has the molecular formula C20H23ClFN7 and a molecular weight of 415.90 g/mol. Its IUPAC name is (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID170322799
Molecular FormulaC20H23ClFN7
Molecular Weight415.90 g/mol
Exact Mass415.17
IUPAC Name(1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)c(F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2.Cl
InChIInChI=1S/C20H22FN7.ClH/c1-28(15-8-13-2-3-14(9-15)24-13)19-7-6-18(26-27-19)17-5-4-16(20(21)25-17)12-10-22-23-11-12;/h4-7,10-11,13-15,24H,2-3,8-9H2,1H3,(H,22,23);1H/t13-,14+,15?;
InChIKeyKBSDKZKZROXODF-WQHDNMCPSA-N
XLogP3.21
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 170322799) is (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is CN(c1ccc(-c2ccc(-c3cn[nH]c3)c(F)n2)nn1)C1C[C@H]2CC[C@@H](C1)N2.Cl.
What is the InChIKey of (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is KBSDKZKZROXODF-WQHDNMCPSA-N. The full InChI is InChI=1S/C20H22FN7.ClH/c1-28(15-8-13-2-3-14(9-15)24-13)19-7-6-18(26-27-19)17-5-4-16(20(21)25-17)12-10-22-23-11-12;/h4-7,10-11,13-15,24H,2-3,8-9H2,1H3,(H,22,23);1H/t13-,14+,15?;.
What are the key properties of (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
(1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[6-[6-fluoro-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 170322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).