N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine

C21H22F3N5 — CID 171852574

IUPACN-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5/c1-13-5-6-16(18(10-13)21(22,23)24)19-15-7-8-25-11-17(15)20(28-27-19)26-14-4-3-9-29(2)12-14/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyWUGKFIRGWPLINT-CQSZACIVSA-N
MW401.44 g/mol
LogP4.53
Rot. Bonds3

About N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine

N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 171852574) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID171852574
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5/c1-13-5-6-16(18(10-13)21(22,23)24)19-15-7-8-25-11-17(15)20(28-27-19)26-14-4-3-9-29(2)12-14/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyWUGKFIRGWPLINT-CQSZACIVSA-N
XLogP4.53
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (CID 171852574) is N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is WUGKFIRGWPLINT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-13-5-6-16(18(10-13)21(22,23)24)19-15-7-8-25-11-17(15)20(28-27-19)26-14-4-3-9-29(2)12-14/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 401.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 171852574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).