4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine

C27H31F3N6O2 — CID 70918869

IUPAC4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine
SMILESCCCC1OC(c2cnc(N3CCN(c4nnc(-c5cccnc5)c(C)c4C)C[C@H]3C)cc2C(F)(F)F)O1
InChIInChI=1S/C27H31F3N6O2/c1-5-7-23-37-26(38-23)20-14-32-22(12-21(20)27(28,29)30)36-11-10-35(15-16(36)2)25-18(4)17(3)24(33-34-25)19-8-6-9-31-13-19/h6,8-9,12-14,16,23,26H,5,7,10-11,15H2,1-4H3/t16-,23?,26?/m1/s1
InChIKeyLXOVHPGUZANRCO-ZLUWHWLESA-N
MW528.58 g/mol
LogP5.46
Rot. Bonds6

About 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine

4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine (PubChem CID 70918869) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine.

Molecular Properties

Compound Name4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine
PubChem CID70918869
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine
SMILESCCCC1OC(c2cnc(N3CCN(c4nnc(-c5cccnc5)c(C)c4C)C[C@H]3C)cc2C(F)(F)F)O1
InChIInChI=1S/C27H31F3N6O2/c1-5-7-23-37-26(38-23)20-14-32-22(12-21(20)27(28,29)30)36-11-10-35(15-16(36)2)25-18(4)17(3)24(33-34-25)19-8-6-9-31-13-19/h6,8-9,12-14,16,23,26H,5,7,10-11,15H2,1-4H3/t16-,23?,26?/m1/s1
InChIKeyLXOVHPGUZANRCO-ZLUWHWLESA-N
XLogP5.46
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine with MolForge

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Related Compounds

5-[4,5-dimethyl-6-[4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazin-3-yl]-2-fluorobenzonitrile
CID 70918866
2-[5-[(2R)-4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191657
2-[5-[(2R)-4-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191552
2-[5-[(2R)-4-[6-[4-(fluoromethyl)phenyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 70929015
methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59191572
2-[5-[4-[6-[difluoro(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 72539347
[5-[4-[4,5-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2-methylpiperazin-1-yl]-2,3-dihydropyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 91400789
1-[5-[4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]ethanol
CID 72539382
methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-4-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
CID 59191557
(3R)-3-methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 95629224
5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide
CID 71005638
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 142990886

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine?
The IUPAC name of 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine (CID 70918869) is 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine.
What is the SMILES notation for 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine?
The canonical SMILES for 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine is CCCC1OC(c2cnc(N3CCN(c4nnc(-c5cccnc5)c(C)c4C)C[C@H]3C)cc2C(F)(F)F)O1.
What is the InChIKey of 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine?
The InChIKey is LXOVHPGUZANRCO-ZLUWHWLESA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-5-7-23-37-26(38-23)20-14-32-22(12-21(20)27(28,29)30)36-11-10-35(15-16(36)2)25-18(4)17(3)24(33-34-25)19-8-6-9-31-13-19/h6,8-9,12-14,16,23,26H,5,7,10-11,15H2,1-4H3/t16-,23?,26?/m1/s1.
What are the key properties of 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine?
4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine has a molecular weight of 528.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[(3R)-3-methyl-4-[5-(4-propyl-1,3-dioxetan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-pyridin-3-ylpyridazine is sourced from PubChem (CID 70918869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).