3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid

C30H31F3N4O3 — CID 134304192

IUPAC3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1C
InChIInChI=1S/C30H31F3N4O3/c1-17(2)11-26(20-5-8-25(35-15-20)29(40)34-10-9-28(38)39)37-27-13-19(4)24(14-21(27)16-36-37)23-7-6-22(12-18(23)3)30(31,32)33/h5-8,12-17,26H,9-11H2,1-4H3,(H,34,40)(H,38,39)
InChIKeyTYSGKNAGKOIASS-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.57
Rot. Bonds9

About 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304192) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID134304192
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1C
InChIInChI=1S/C30H31F3N4O3/c1-17(2)11-26(20-5-8-25(35-15-20)29(40)34-10-9-28(38)39)37-27-13-19(4)24(14-21(27)16-36-37)23-7-6-22(12-18(23)3)30(31,32)33/h5-8,12-17,26H,9-11H2,1-4H3,(H,34,40)(H,38,39)
InChIKeyTYSGKNAGKOIASS-UHFFFAOYSA-N
XLogP6.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304192) is 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1C.
What is the InChIKey of 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is TYSGKNAGKOIASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-17(2)11-26(20-5-8-25(35-15-20)29(40)34-10-9-28(38)39)37-27-13-19(4)24(14-21(27)16-36-37)23-7-6-22(12-18(23)3)30(31,32)33/h5-8,12-17,26H,9-11H2,1-4H3,(H,34,40)(H,38,39).
What are the key properties of 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 552.60 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).