[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

C26H27Cl2FN6O2 — CID 121478225

IUPAC[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
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O2/c1-15(23-17(27)6-7-18(29)24(23)28)35-12-9-30-25-20(35)14-22(32-33-25)31-19-8-5-16(13-21(19)37-2)26(36)34-10-3-4-11-34/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,32)/t15-/m1/s1
InChIKeyNIGCLDGWYWISPT-OAHLLOKOSA-N
MW545.45 g/mol
LogP5.90
Rot. Bonds6

About [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

[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 (PubChem CID 121478225) has the molecular formula C26H27Cl2FN6O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121478225
Molecular FormulaC26H27Cl2FN6O2
Molecular Weight545.45 g/mol
Exact Mass544.16
IUPAC Name[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
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O2/c1-15(23-17(27)6-7-18(29)24(23)28)35-12-9-30-25-20(35)14-22(32-33-25)31-19-8-5-16(13-21(19)37-2)26(36)34-10-3-4-11-34/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,32)/t15-/m1/s1
InChIKeyNIGCLDGWYWISPT-OAHLLOKOSA-N
XLogP5.90
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[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
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
[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166204
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)-4-pyridinyl]methanone
CID 109176055
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
azepan-1-yl-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]methanone
CID 109162064
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 21110887
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 138508364
1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone
CID 58328370
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C(=O)N2CCCC2)ccc1Nc1cc2c(nn1)NCCN2[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [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?
The InChIKey is NIGCLDGWYWISPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O2/c1-15(23-17(27)6-7-18(29)24(23)28)35-12-9-30-25-20(35)14-22(32-33-25)31-19-8-5-16(13-21(19)37-2)26(36)34-10-3-4-11-34/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,32)/t15-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 545.45 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 121478225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).