2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C20H22F3N5O — CID 170260018

IUPAC2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccn(C)c23)C1
InChIInChI=1S/C20H22F3N5O/c1-27-8-3-4-13(11-27)24-19-18-15(7-9-28(18)2)17(25-26-19)14-6-5-12(10-16(14)29)20(21,22)23/h5-7,9-10,13,29H,3-4,8,11H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyCCHVNTBMKCPGBR-CYBMUJFWSA-N
MW405.42 g/mol
LogP3.87
Rot. Bonds3

About 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 170260018) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID170260018
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccn(C)c23)C1
InChIInChI=1S/C20H22F3N5O/c1-27-8-3-4-13(11-27)24-19-18-15(7-9-28(18)2)17(25-26-19)14-6-5-12(10-16(14)29)20(21,22)23/h5-7,9-10,13,29H,3-4,8,11H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyCCHVNTBMKCPGBR-CYBMUJFWSA-N
XLogP3.87
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 170260018) is 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccn(C)c23)C1.
What is the InChIKey of 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CCHVNTBMKCPGBR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-27-8-3-4-13(11-27)24-19-18-15(7-9-28(18)2)17(25-26-19)14-6-5-12(10-16(14)29)20(21,22)23/h5-7,9-10,13,29H,3-4,8,11H2,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 405.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170260018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).