2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid

C30H26F3N7O4 — CID 135390023

IUPAC2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F3N7O4/c1-16-13-34-15-40(16)23-10-19(9-20(11-23)30(31,32)33)27(41)37-22-5-3-4-18(8-22)14-35-21-6-7-24-25(12-21)38-39-26(24)28(42)36-17(2)29(43)44/h3-13,15,17,35H,14H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)
InChIKeyKWYIUENQWMDCKA-UHFFFAOYSA-N
MW605.58 g/mol
LogP5.14
Rot. Bonds9

About 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid

2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid (PubChem CID 135390023) has the molecular formula C30H26F3N7O4 and a molecular weight of 605.58 g/mol. Its IUPAC name is 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid
PubChem CID135390023
Molecular FormulaC30H26F3N7O4
Molecular Weight605.58 g/mol
Exact Mass605.20
IUPAC Name2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H26F3N7O4/c1-16-13-34-15-40(16)23-10-19(9-20(11-23)30(31,32)33)27(41)37-22-5-3-4-18(8-22)14-35-21-6-7-24-25(12-21)38-39-26(24)28(42)36-17(2)29(43)44/h3-13,15,17,35H,14H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)
InChIKeyKWYIUENQWMDCKA-UHFFFAOYSA-N
XLogP5.14
TPSA154.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid (CID 135390023) is 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid?
The InChIKey is KWYIUENQWMDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O4/c1-16-13-34-15-40(16)23-10-19(9-20(11-23)30(31,32)33)27(41)37-22-5-3-4-18(8-22)14-35-21-6-7-24-25(12-21)38-39-26(24)28(42)36-17(2)29(43)44/h3-13,15,17,35H,14H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44).
What are the key properties of 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid?
2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid has a molecular weight of 605.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 135390023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).