N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine

C37H41FN12O — CID 176720073

IUPACN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine
SMILESCC(C)[C@H](C1CC(Nc2cnnc(-c3ccn[nH]3)c2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C37H41FN12O/c1-22(2)34(24-11-26(12-24)45-27-14-31(47-43-15-27)30-7-9-42-46-30)50-18-37(19-50)8-10-49(17-37)35-36(48-44-21-41-35)51-32-6-5-25(38)13-28(32)29-16-39-20-40-33(29)23-3-4-23/h5-7,9,13-16,20-24,26,34H,3-4,8,10-12,17-19H2,1-2H3,(H,42,46)(H,45,47)/t24?,26?,34-/m1/s1
InChIKeyYEBMDMQPPVSPKA-ORNRTLMXSA-N
MW688.82 g/mol
LogP5.74
Rot. Bonds11

About N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine

N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine (PubChem CID 176720073) has the molecular formula C37H41FN12O and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine.

Molecular Properties

Compound NameN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine
PubChem CID176720073
Molecular FormulaC37H41FN12O
Molecular Weight688.82 g/mol
Exact Mass688.35
IUPAC NameN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine
SMILESCC(C)[C@H](C1CC(Nc2cnnc(-c3ccn[nH]3)c2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C37H41FN12O/c1-22(2)34(24-11-26(12-24)45-27-14-31(47-43-15-27)30-7-9-42-46-30)50-18-37(19-50)8-10-49(17-37)35-36(48-44-21-41-35)51-32-6-5-25(38)13-28(32)29-16-39-20-40-33(29)23-3-4-23/h5-7,9,13-16,20-24,26,34H,3-4,8,10-12,17-19H2,1-2H3,(H,42,46)(H,45,47)/t24?,26?,34-/m1/s1
InChIKeyYEBMDMQPPVSPKA-ORNRTLMXSA-N
XLogP5.74
TPSA146.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine?
The IUPAC name of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine (CID 176720073) is N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine.
What is the SMILES notation for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine?
The canonical SMILES for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine is CC(C)[C@H](C1CC(Nc2cnnc(-c3ccn[nH]3)c2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.
What is the InChIKey of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine?
The InChIKey is YEBMDMQPPVSPKA-ORNRTLMXSA-N. The full InChI is InChI=1S/C37H41FN12O/c1-22(2)34(24-11-26(12-24)45-27-14-31(47-43-15-27)30-7-9-42-46-30)50-18-37(19-50)8-10-49(17-37)35-36(48-44-21-41-35)51-32-6-5-25(38)13-28(32)29-16-39-20-40-33(29)23-3-4-23/h5-7,9,13-16,20-24,26,34H,3-4,8,10-12,17-19H2,1-2H3,(H,42,46)(H,45,47)/t24?,26?,34-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine?
N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine has a molecular weight of 688.82 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-6-(1H-pyrazol-5-yl)pyridazin-4-amine is sourced from PubChem (CID 176720073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).