4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine

C19H20ClF3N6 — CID 174266826

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ncc(C(F)(F)F)cc3Cl)c3ccn(C)c23)C1
InChIInChI=1S/C19H20ClF3N6/c1-28-6-3-4-12(10-28)25-18-17-13(5-7-29(17)2)15(26-27-18)16-14(20)8-11(9-24-16)19(21,22)23/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyLTEJZLGGKRFION-GFCCVEGCSA-N
MW424.86 g/mol
LogP4.21
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine (PubChem CID 174266826) has the molecular formula C19H20ClF3N6 and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine
PubChem CID174266826
Molecular FormulaC19H20ClF3N6
Molecular Weight424.86 g/mol
Exact Mass424.14
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ncc(C(F)(F)F)cc3Cl)c3ccn(C)c23)C1
InChIInChI=1S/C19H20ClF3N6/c1-28-6-3-4-12(10-28)25-18-17-13(5-7-29(17)2)15(26-27-18)16-14(20)8-11(9-24-16)19(21,22)23/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,25,27)/t12-/m1/s1
InChIKeyLTEJZLGGKRFION-GFCCVEGCSA-N
XLogP4.21
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-d]pyridazin-7-amine
CID 174266279
6-chloro-N-(1-methylpiperidin-3-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715566
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyridazin-7-amine
CID 174266249
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
CID 174266260
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137603
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852526

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine (CID 174266826) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine is CN1CCC[C@@H](Nc2nnc(-c3ncc(C(F)(F)F)cc3Cl)c3ccn(C)c23)C1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine?
The InChIKey is LTEJZLGGKRFION-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClF3N6/c1-28-6-3-4-12(10-28)25-18-17-13(5-7-29(17)2)15(26-27-18)16-14(20)8-11(9-24-16)19(21,22)23/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,25,27)/t12-/m1/s1.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine has a molecular weight of 424.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[2,3-d]pyridazin-7-amine is sourced from PubChem (CID 174266826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).