[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C22H22FN11O — CID 155205071

IUPAC[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2ccnc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nn3)n2)n[nH]1
InChIInChI=1S/C22H22FN11O/c1-13-8-19(30-28-13)26-18-6-7-24-22(27-18)32-11-15-2-3-16(12-32)34(15)21(35)17-4-5-20(31-29-17)33-10-14(23)9-25-33/h4-10,15-16H,2-3,11-12H2,1H3,(H2,24,26,27,28,30)
InChIKeyKVXVWTTVVQJNLT-UHFFFAOYSA-N
MW475.49 g/mol
LogP1.86
Rot. Bonds5

About [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155205071) has the molecular formula C22H22FN11O and a molecular weight of 475.49 g/mol. Its IUPAC name is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155205071
Molecular FormulaC22H22FN11O
Molecular Weight475.49 g/mol
Exact Mass475.20
IUPAC Name[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2ccnc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nn3)n2)n[nH]1
InChIInChI=1S/C22H22FN11O/c1-13-8-19(30-28-13)26-18-6-7-24-22(27-18)32-11-15-2-3-16(12-32)34(15)21(35)17-4-5-20(31-29-17)33-10-14(23)9-25-33/h4-10,15-16H,2-3,11-12H2,1H3,(H2,24,26,27,28,30)
InChIKeyKVXVWTTVVQJNLT-UHFFFAOYSA-N
XLogP1.86
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155205071) is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(Nc2ccnc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nn3)n2)n[nH]1.
What is the InChIKey of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KVXVWTTVVQJNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN11O/c1-13-8-19(30-28-13)26-18-6-7-24-22(27-18)32-11-15-2-3-16(12-32)34(15)21(35)17-4-5-20(31-29-17)33-10-14(23)9-25-33/h4-10,15-16H,2-3,11-12H2,1H3,(H2,24,26,27,28,30).
What are the key properties of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 475.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155205071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).