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

C23H21F4N11O — CID 155205074

IUPAC[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nn3)n2)n[nH]1
InChIInChI=1S/C23H21F4N11O/c1-12-6-19(34-32-12)30-18-7-17(23(25,26)27)29-22(31-18)36-10-14-2-3-15(11-36)38(14)21(39)16-4-5-20(35-33-16)37-9-13(24)8-28-37/h4-9,14-15H,2-3,10-11H2,1H3,(H2,29,30,31,32,34)
InChIKeyNOAXCXNLWPVHFH-UHFFFAOYSA-N
MW543.49 g/mol
LogP2.88
Rot. Bonds5

About [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155205074) has the molecular formula C23H21F4N11O and a molecular weight of 543.49 g/mol. Its IUPAC name is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155205074
Molecular FormulaC23H21F4N11O
Molecular Weight543.49 g/mol
Exact Mass543.19
IUPAC Name[6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nn3)n2)n[nH]1
InChIInChI=1S/C23H21F4N11O/c1-12-6-19(34-32-12)30-18-7-17(23(25,26)27)29-22(31-18)36-10-14-2-3-15(11-36)38(14)21(39)16-4-5-20(35-33-16)37-9-13(24)8-28-37/h4-9,14-15H,2-3,10-11H2,1H3,(H2,29,30,31,32,34)
InChIKeyNOAXCXNLWPVHFH-UHFFFAOYSA-N
XLogP2.88
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 52.88
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]-6-(trifluoromethyl)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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155205074) is [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)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]-6-(trifluoromethyl)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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)nc(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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is NOAXCXNLWPVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N11O/c1-12-6-19(34-32-12)30-18-7-17(23(25,26)27)29-22(31-18)36-10-14-2-3-15(11-36)38(14)21(39)16-4-5-20(35-33-16)37-9-13(24)8-28-37/h4-9,14-15H,2-3,10-11H2,1H3,(H2,29,30,31,32,34).
What are the key properties of [6-(4-fluoropyrazol-1-yl)pyridazin-3-yl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(trifluoromethyl)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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 543.49 g/mol, XLogP of 2.88, 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]-6-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155205074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).