bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid

C60H51F10N17O9 — CID 158951831

About bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid

bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid (PubChem CID 158951831) has the molecular formula C60H51F10N17O9 and a molecular weight of 1344.16 g/mol. Its IUPAC name is bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid
• PubChem CID: 158951831
• Molecular Formula: C60H51F10N17O9
• Molecular Weight: 1344.16 g/mol
• Exact Mass: 1343.39
• IUPAC Name: bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.O=C(Nc1cc(F)c(F)cc1C(=O)NC1CCC(O)(C(F)(F)F)CC1)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(F)c(F)cc1C(=O)NC1CCC(O)(C(F)(F)F)CC1)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/2C22H19F5N6O3.C16H13N5O3/c2*23-14-9-13(19(34)29-12-3-5-21(36,6-4-12)22(25,26)27)17(10-15(14)24)30-20(35)16-1-2-18(32-31-16)33-8-7-28-11-33;1-10-2-3-12(11(8-10)16(23)24)18-15(22)13-4-5-14(20-19-13)21-7-6-17-9-21/h2*1-2,7-12,36H,3-6H2,(H,29,34)(H,30,35);2-9H,1H3,(H,18,22)(H,23,24)
• InChIKey: JLNHZILETYBRQU-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 354.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.16
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid?

The IUPAC name of bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid (CID 158951831) is bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid.

What is the SMILES notation for bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid?

The canonical SMILES for bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.O=C(Nc1cc(F)c(F)cc1C(=O)NC1CCC(O)(C(F)(F)F)CC1)c1ccc(-n2ccnc2)nn1.O=C(Nc1cc(F)c(F)cc1C(=O)NC1CCC(O)(C(F)(F)F)CC1)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid?

The InChIKey is JLNHZILETYBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19F5N6O3.C16H13N5O3/c2*23-14-9-13(19(34)29-12-3-5-21(36,6-4-12)22(25,26)27)17(10-15(14)24)30-20(35)16-1-2-18(32-31-16)33-8-7-28-11-33;1-10-2-3-12(11(8-10)16(23)24)18-15(22)13-4-5-14(20-19-13)21-7-6-17-9-21/h2*1-2,7-12,36H,3-6H2,(H,29,34)(H,30,35);2-9H,1H3,(H,18,22)(H,23,24).

What are the key properties of bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid?

bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid has a molecular weight of 1344.16 g/mol, XLogP of 8.24, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 158951831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).