3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid

C34H26F2N10O7 — CID 167013204

IUPAC3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c(F)c1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O7/c1-53-26-15-25(40-32(48)23-6-8-28(44-42-23)46-12-10-38-17-46)29(34(51)52)30(36)19(26)4-2-3-18-13-24(20(33(49)50)14-21(18)35)39-31(47)22-5-7-27(43-41-22)45-11-9-37-16-45/h5-17H,2-4H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyRIUSCQKTSTUQAH-UHFFFAOYSA-N
MW724.64 g/mol
LogP4.00
Rot. Bonds13

About 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid

3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 167013204) has the molecular formula C34H26F2N10O7 and a molecular weight of 724.64 g/mol. Its IUPAC name is 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
PubChem CID167013204
Molecular FormulaC34H26F2N10O7
Molecular Weight724.64 g/mol
Exact Mass724.20
IUPAC Name3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c(F)c1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O7/c1-53-26-15-25(40-32(48)23-6-8-28(44-42-23)46-12-10-38-17-46)29(34(51)52)30(36)19(26)4-2-3-18-13-24(20(33(49)50)14-21(18)35)39-31(47)22-5-7-27(43-41-22)45-11-9-37-16-45/h5-17H,2-4H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyRIUSCQKTSTUQAH-UHFFFAOYSA-N
XLogP4.00
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (CID 167013204) is 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c(F)c1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is RIUSCQKTSTUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O7/c1-53-26-15-25(40-32(48)23-6-8-28(44-42-23)46-12-10-38-17-46)29(34(51)52)30(36)19(26)4-2-3-18-13-24(20(33(49)50)14-21(18)35)39-31(47)22-5-7-27(43-41-22)45-11-9-37-16-45/h5-17H,2-4H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 724.64 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 167013204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).