methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate

C64H46ClF5N22O14 — CID 167592262

IUPACmethyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate
SMILESC#Cc1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)c3nnnn3n2)c(C(=O)OC)cc1F.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1cnc2nc[nH]c2c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc2nc[nH]c2cn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc2nnnn2n1
InChIInChI=1S/C20H18FN7O5.C16H10ClN5O3.C15H10F2N4O3.C13H8F2N6O3/c1-6-10-7-13(11(8-12(10)21)18(30)32-5)22-17(29)15-9-14(16-24-26-27-28(16)25-15)23-19(31)33-20(2,3)4;1-25-16(24)10-2-8(5-18)11(17)4-12(10)22-15(23)9-3-13-14(19-6-9)21-7-20-13;1-24-15(23)7-2-8(16)9(17)3-10(7)21-14(22)12-4-11-13(5-18-12)20-6-19-11;1-24-13(23)6-4-7(14)8(15)5-10(6)16-12(22)9-2-3-11-17-19-20-21(11)18-9/h1,7-9H,2-5H3,(H,22,29)(H,23,31);2-4,6-7H,1H3,(H,22,23)(H,19,20,21);2-6H,1H3,(H,19,20)(H,21,22);2-5H,1H3,(H,16,22)
InChIKeyIOVJLDNRCMSGQF-UHFFFAOYSA-N
MW1477.65 g/mol
LogP7.66
Rot. Bonds13

About methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate

methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate (PubChem CID 167592262) has the molecular formula C64H46ClF5N22O14 and a molecular weight of 1477.65 g/mol. Its IUPAC name is methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate
PubChem CID167592262
Molecular FormulaC64H46ClF5N22O14
Molecular Weight1477.65 g/mol
Exact Mass1476.32
IUPAC Namemethyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate
SMILESC#Cc1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)c3nnnn3n2)c(C(=O)OC)cc1F.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1cnc2nc[nH]c2c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc2nc[nH]c2cn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc2nnnn2n1
InChIInChI=1S/C20H18FN7O5.C16H10ClN5O3.C15H10F2N4O3.C13H8F2N6O3/c1-6-10-7-13(11(8-12(10)21)18(30)32-5)22-17(29)15-9-14(16-24-26-27-28(16)25-15)23-19(31)33-20(2,3)4;1-25-16(24)10-2-8(5-18)11(17)4-12(10)22-15(23)9-3-13-14(19-6-9)21-7-20-13;1-24-15(23)7-2-8(16)9(17)3-10(7)21-14(22)12-4-11-13(5-18-12)20-6-19-11;1-24-13(23)6-4-7(14)8(15)5-10(6)16-12(22)9-2-3-11-17-19-20-21(11)18-9/h1,7-9H,2-5H3,(H,22,29)(H,23,31);2-4,6-7H,1H3,(H,22,23)(H,19,20,21);2-6H,1H3,(H,19,20)(H,21,22);2-5H,1H3,(H,16,22)
InChIKeyIOVJLDNRCMSGQF-UHFFFAOYSA-N
XLogP7.66
TPSA478.80 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.65
LogP ≤ 57.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethenyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;4-ethynyl-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid;methyl 5-chloro-4-fluoro-2-(pyrimidine-4-carbonylamino)benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-4-methylpyridazine-3-carbonyl)amino]benzoate
CID 167567759
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-amino-2-cyclopropyl-1H-imidazo[4,5-b]pyridine-5-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 5,6-dichloro-3-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)pyridine-2-carboxylate
CID 167586770
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-(8-aminotetrazolo[1,5-b]pyridazin-6-yl)-7-ethynyl-6-fluoro-3,1-benzoxazin-4-one;4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoic acid;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
CID 167615651
2-[(5-amino-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;2-[(4-aminotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoic acid;methyl 2-[(6-aminotetrazolo[1,5-b]pyridazine-8-carbonyl)amino]-4-ethynyl-5-fluorobenzoate;methyl 4-ethynyl-5-fluoro-2-[[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine-7-carbonyl]amino]benzoate
CID 167623406
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynylbenzoic acid;4,5-dichloro-2-[(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoic acid;4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid;methyl 4,5-difluoro-2-(imidazo[1,2-b]pyridazine-6-carbonylamino)benzoate
CID 167624804
2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-(1-fluoroethenyl)benzoic acid;methyl 2-[(7-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4,5-dichlorobenzoate;methyl 2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-fluoro-4-methoxybenzoate;methyl 4-chloro-5-cyano-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate
CID 167636557
2-[(8-Aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-5-chloro-4-ethynylbenzoic acid;2-[(8-aminotetrazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethenylbenzoic acid;2-[(3-cyanotriazolo[1,5-b]pyridazine-6-carbonyl)amino]-4-ethynyl-5-fluorobenzoic acid;methyl 4,5-difluoro-2-([1,2,4]triazolo[4,3-a]pyridine-8-carbonylamino)benzoate
CID 167647559

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate (CID 167592262) is methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate is C#Cc1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)c3nnnn3n2)c(C(=O)OC)cc1F.COC(=O)c1cc(C#N)c(Cl)cc1NC(=O)c1cnc2nc[nH]c2c1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc2nc[nH]c2cn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc2nnnn2n1.
What is the InChIKey of methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?
The InChIKey is IOVJLDNRCMSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O5.C16H10ClN5O3.C15H10F2N4O3.C13H8F2N6O3/c1-6-10-7-13(11(8-12(10)21)18(30)32-5)22-17(29)15-9-14(16-24-26-27-28(16)25-15)23-19(31)33-20(2,3)4;1-25-16(24)10-2-8(5-18)11(17)4-12(10)22-15(23)9-3-13-14(19-6-9)21-7-20-13;1-24-15(23)7-2-8(16)9(17)3-10(7)21-14(22)12-4-11-13(5-18-12)20-6-19-11;1-24-13(23)6-4-7(14)8(15)5-10(6)16-12(22)9-2-3-11-17-19-20-21(11)18-9/h1,7-9H,2-5H3,(H,22,29)(H,23,31);2-4,6-7H,1H3,(H,22,23)(H,19,20,21);2-6H,1H3,(H,19,20)(H,21,22);2-5H,1H3,(H,16,22).
What are the key properties of methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate?
methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate has a molecular weight of 1477.65 g/mol, XLogP of 7.66, 13 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-cyano-2-(1H-imidazo[4,5-b]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)benzoate;methyl 4,5-difluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoate;methyl 4-ethynyl-5-fluoro-2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]tetrazolo[1,5-b]pyridazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 167592262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).