6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid

C22H24Cl2FN3O7 — CID 122490691

IUPAC6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H24Cl2FN3O7/c1-21(2,3)34-19(31)28(20(32)35-22(4,5)6)17-15(9-14(18(29)30)26-27-17)33-10-11-12(23)7-8-13(25)16(11)24/h7-9H,10H2,1-6H3,(H,29,30)
InChIKeyGSRVWUZYFCCOMD-UHFFFAOYSA-N
MW532.35 g/mol
LogP5.88
Rot. Bonds5

About 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid

6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid (PubChem CID 122490691) has the molecular formula C22H24Cl2FN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid
PubChem CID122490691
Molecular FormulaC22H24Cl2FN3O7
Molecular Weight532.35 g/mol
Exact Mass531.10
IUPAC Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H24Cl2FN3O7/c1-21(2,3)34-19(31)28(20(32)35-22(4,5)6)17-15(9-14(18(29)30)26-27-17)33-10-11-12(23)7-8-13(25)16(11)24/h7-9H,10H2,1-6H3,(H,29,30)
InChIKeyGSRVWUZYFCCOMD-UHFFFAOYSA-N
XLogP5.88
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
CID 148916578
tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90326868
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate
CID 90215503
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
5-bromo-3-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridin-2-amine
CID 21111485
tert-butyl N-[2,4-dichloro-3-[(2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]phenyl]-N-methylcarbamate
CID 23371746
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid;tert-butyl (2S,6R)-4-(4-aminobenzoyl)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carbonyl]amino]benzoyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-(4-nitrobenzoyl)piperazine-1-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate;methane
CID 158047431

Frequently Asked Questions

What is the IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid (CID 122490691) is 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid?
The InChIKey is GSRVWUZYFCCOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O7/c1-21(2,3)34-19(31)28(20(32)35-22(4,5)6)17-15(9-14(18(29)30)26-27-17)33-10-11-12(23)7-8-13(25)16(11)24/h7-9H,10H2,1-6H3,(H,29,30).
What are the key properties of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid?
6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid has a molecular weight of 532.35 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 122490691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).