5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine

C19H20Cl2FN7 — CID 121478135

IUPAC5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
SMILESCC(C)c1nc(-c2cc3c(nn2)NCCN3[C@H](C)c2c(Cl)ccc(F)c2Cl)n[nH]1
InChIInChI=1S/C19H20Cl2FN7/c1-9(2)17-24-18(27-26-17)13-8-14-19(28-25-13)23-6-7-29(14)10(3)15-11(20)4-5-12(22)16(15)21/h4-5,8-10H,6-7H2,1-3H3,(H,23,28)(H,24,26,27)/t10-/m1/s1
InChIKeyNZHGNATZNMOSEK-SNVBAGLBSA-N
MW436.32 g/mol
LogP4.82
Rot. Bonds4

About 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine

5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine (PubChem CID 121478135) has the molecular formula C19H20Cl2FN7 and a molecular weight of 436.32 g/mol. Its IUPAC name is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine.

Molecular Properties

Compound Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
PubChem CID121478135
Molecular FormulaC19H20Cl2FN7
Molecular Weight436.32 g/mol
Exact Mass435.11
IUPAC Name5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
SMILESCC(C)c1nc(-c2cc3c(nn2)NCCN3[C@H](C)c2c(Cl)ccc(F)c2Cl)n[nH]1
InChIInChI=1S/C19H20Cl2FN7/c1-9(2)17-24-18(27-26-17)13-8-14-19(28-25-13)23-6-7-29(14)10(3)15-11(20)4-5-12(22)16(15)21/h4-5,8-10H,6-7H2,1-3H3,(H,23,28)(H,24,26,27)/t10-/m1/s1
InChIKeyNZHGNATZNMOSEK-SNVBAGLBSA-N
XLogP4.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole
CID 121478266
2-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121478270
[4-[[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 121478225
5-[(2,6-dichloro-3-fluorophenyl)methyl]-3-(5-pyrrolidin-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478232
(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
CID 144816671
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-c]pyridazin-3-yl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 158758569
3-chloro-5-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478261
3-(3,4-dichlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 61337508
4-[3-[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]morpholine
CID 70673155
1-(2,6-dichloro-3-fluorophenyl)ethyl 4-(2-oxoimidazolidin-1-yl)benzoate
CID 60584670
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
[4-[[5-[(1R)-1-(2,5-dichlorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 121478150

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The IUPAC name of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine (CID 121478135) is 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine.
What is the SMILES notation for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The canonical SMILES for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine is CC(C)c1nc(-c2cc3c(nn2)NCCN3[C@H](C)c2c(Cl)ccc(F)c2Cl)n[nH]1.
What is the InChIKey of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
The InChIKey is NZHGNATZNMOSEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20Cl2FN7/c1-9(2)17-24-18(27-26-17)13-8-14-19(28-25-13)23-6-7-29(14)10(3)15-11(20)4-5-12(22)16(15)21/h4-5,8-10H,6-7H2,1-3H3,(H,23,28)(H,24,26,27)/t10-/m1/s1.
What are the key properties of 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine?
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine has a molecular weight of 436.32 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine is sourced from PubChem (CID 121478135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).