(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide

C25H25FN6O — CID 92691796

IUPAC(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCC[C@@H](C(=O)Nc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H25FN6O/c1-16-22-17(2)32(21-11-4-3-5-12-21)30-23(22)24(29-28-16)31-13-7-8-18(15-31)25(33)27-20-10-6-9-19(26)14-20/h3-6,9-12,14,18H,7-8,13,15H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyKAYHNRGMSAEYDL-GOSISDBHSA-N
MW444.51 g/mol
LogP4.43
Rot. Bonds4

About (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide

(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide (PubChem CID 92691796) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
PubChem CID92691796
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
SMILESCc1nnc(N2CCC[C@@H](C(=O)Nc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H25FN6O/c1-16-22-17(2)32(21-11-4-3-5-12-21)30-23(22)24(29-28-16)31-13-7-8-18(15-31)25(33)27-20-10-6-9-19(26)14-20/h3-6,9-12,14,18H,7-8,13,15H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyKAYHNRGMSAEYDL-GOSISDBHSA-N
XLogP4.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 92691853
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829
N-(3,5-dimethoxyphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 20920558
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92691856

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide (CID 92691796) is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide is Cc1nnc(N2CCC[C@@H](C(=O)Nc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is KAYHNRGMSAEYDL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-22-17(2)32(21-11-4-3-5-12-21)30-23(22)24(29-28-16)31-13-7-8-18(15-31)25(33)27-20-10-6-9-19(26)14-20/h3-6,9-12,14,18H,7-8,13,15H2,1-2H3,(H,27,33)/t18-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide?
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92691796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).