7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine

C56H59F4N15O2 — CID 174265748

IUPAC7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2[nH]c(Oc3cc(F)ccc3-c3nnc(N[C@@H]4CCCN(C)C4)c4cc(Oc5ccccc5-c5nnc(N[C@@H]6CCCN(C)C6)c6cc[nH]c56)[nH]c34)cc12
InChIInChI=1S/C56H59F4N15O2/c1-31-24-32(56(58,59)60)15-17-37(31)47-41-26-45(66-52(41)55(72-67-47)64-36-12-9-23-75(4)30-36)77-44-25-33(57)16-18-39(44)51-49-42(54(71-69-51)63-35-11-8-22-74(3)29-35)27-46(65-49)76-43-14-6-5-13-38(43)50-48-40(19-20-61-48)53(70-68-50)62-34-10-7-21-73(2)28-34/h5-6,13-20,24-27,34-36,61,65-66H,7-12,21-23,28-30H2,1-4H3,(H,62,70)(H,63,71)(H,64,72)/t34-,35-,36-/m1/s1
InChIKeyUSYPBMSJDLYFCN-KUFDTJSHSA-N
MW1050.18 g/mol
LogP11.07
Rot. Bonds13

About 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine

7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine (PubChem CID 174265748) has the molecular formula C56H59F4N15O2 and a molecular weight of 1050.18 g/mol. Its IUPAC name is 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine.

Molecular Properties

Compound Name7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine
PubChem CID174265748
Molecular FormulaC56H59F4N15O2
Molecular Weight1050.18 g/mol
Exact Mass1049.49
IUPAC Name7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2[nH]c(Oc3cc(F)ccc3-c3nnc(N[C@@H]4CCCN(C)C4)c4cc(Oc5ccccc5-c5nnc(N[C@@H]6CCCN(C)C6)c6cc[nH]c56)[nH]c34)cc12
InChIInChI=1S/C56H59F4N15O2/c1-31-24-32(56(58,59)60)15-17-37(31)47-41-26-45(66-52(41)55(72-67-47)64-36-12-9-23-75(4)30-36)77-44-25-33(57)16-18-39(44)51-49-42(54(71-69-51)63-35-11-8-22-74(3)29-35)27-46(65-49)76-43-14-6-5-13-38(43)50-48-40(19-20-61-48)53(70-68-50)62-34-10-7-21-73(2)28-34/h5-6,13-20,24-27,34-36,61,65-66H,7-12,21-23,28-30H2,1-4H3,(H,62,70)(H,63,71)(H,64,72)/t34-,35-,36-/m1/s1
InChIKeyUSYPBMSJDLYFCN-KUFDTJSHSA-N
XLogP11.07
TPSA188.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001050.18
LogP ≤ 511.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine?
The IUPAC name of 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine (CID 174265748) is 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine.
What is the SMILES notation for 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine?
The canonical SMILES for 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine is Cc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2[nH]c(Oc3cc(F)ccc3-c3nnc(N[C@@H]4CCCN(C)C4)c4cc(Oc5ccccc5-c5nnc(N[C@@H]6CCCN(C)C6)c6cc[nH]c56)[nH]c34)cc12.
What is the InChIKey of 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine?
The InChIKey is USYPBMSJDLYFCN-KUFDTJSHSA-N. The full InChI is InChI=1S/C56H59F4N15O2/c1-31-24-32(56(58,59)60)15-17-37(31)47-41-26-45(66-52(41)55(72-67-47)64-36-12-9-23-75(4)30-36)77-44-25-33(57)16-18-39(44)51-49-42(54(71-69-51)63-35-11-8-22-74(3)29-35)27-46(65-49)76-43-14-6-5-13-38(43)50-48-40(19-20-61-48)53(70-68-50)62-34-10-7-21-73(2)28-34/h5-6,13-20,24-27,34-36,61,65-66H,7-12,21-23,28-30H2,1-4H3,(H,62,70)(H,63,71)(H,64,72)/t34-,35-,36-/m1/s1.
What are the key properties of 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine?
7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine has a molecular weight of 1050.18 g/mol, XLogP of 11.07, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-fluoro-2-[[7-[[(3R)-1-methylpiperidin-3-yl]amino]-4-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-d]pyridazin-2-yl]oxy]phenyl]-N-[(3R)-1-methylpiperidin-3-yl]-2-[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-d]pyridazin-7-yl]phenoxy]-1H-pyrrolo[2,3-d]pyridazin-4-amine is sourced from PubChem (CID 174265748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).