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

C23H22F3N7 — CID 171852526

IUPACN-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3-c3cn[nH]c3)c3ccncc23)C1
InChIInChI=1S/C23H22F3N7/c1-33-8-2-3-16(13-33)30-22-20-12-27-7-6-18(20)21(31-32-22)17-5-4-15(23(24,25)26)9-19(17)14-10-28-29-11-14/h4-7,9-12,16H,2-3,8,13H2,1H3,(H,28,29)(H,30,32)/t16-/m1/s1
InChIKeyWYBDBZKUSXQRMH-MRXNPFEDSA-N
MW453.47 g/mol
LogP4.61
Rot. Bonds4

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

N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 171852526) has the molecular formula C23H22F3N7 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID171852526
Molecular FormulaC23H22F3N7
Molecular Weight453.47 g/mol
Exact Mass453.19
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3-c3cn[nH]c3)c3ccncc23)C1
InChIInChI=1S/C23H22F3N7/c1-33-8-2-3-16(13-33)30-22-20-12-27-7-6-18(20)21(31-32-22)17-5-4-15(23(24,25)26)9-19(17)14-10-28-29-11-14/h4-7,9-12,16H,2-3,8,13H2,1H3,(H,28,29)(H,30,32)/t16-/m1/s1
InChIKeyWYBDBZKUSXQRMH-MRXNPFEDSA-N
XLogP4.61
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852341
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
6-methyl-3-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-1H-pyridin-2-one
CID 171852475
1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine (CID 171852526) is N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3-c3cn[nH]c3)c3ccncc23)C1.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is WYBDBZKUSXQRMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F3N7/c1-33-8-2-3-16(13-33)30-22-20-12-27-7-6-18(20)21(31-32-22)17-5-4-15(23(24,25)26)9-19(17)14-10-28-29-11-14/h4-7,9-12,16H,2-3,8,13H2,1H3,(H,28,29)(H,30,32)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine?
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 453.47 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 171852526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).