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

C28H25Cl2F3N4O3 — CID 134304199

IUPAC3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2n1
InChIInChI=1S/C28H25Cl2F3N4O3/c1-15(2)9-25(16-3-6-23(35-13-16)27(40)34-8-7-26(38)39)37-14-17-10-20(22(30)12-24(17)36-37)19-5-4-18(11-21(19)29)28(31,32)33/h3-6,10-15,25H,7-9H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyMWCOGFMLDJOZGQ-UHFFFAOYSA-N
MW593.43 g/mol
LogP7.26
Rot. Bonds9

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

3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304199) has the molecular formula C28H25Cl2F3N4O3 and a molecular weight of 593.43 g/mol. Its IUPAC name is 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID134304199
Molecular FormulaC28H25Cl2F3N4O3
Molecular Weight593.43 g/mol
Exact Mass592.13
IUPAC Name3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2n1
InChIInChI=1S/C28H25Cl2F3N4O3/c1-15(2)9-25(16-3-6-23(35-13-16)27(40)34-8-7-26(38)39)37-14-17-10-20(22(30)12-24(17)36-37)19-5-4-18(11-21(19)29)28(31,32)33/h3-6,10-15,25H,7-9H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyMWCOGFMLDJOZGQ-UHFFFAOYSA-N
XLogP7.26
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304199) is 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2n1.
What is the InChIKey of 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is MWCOGFMLDJOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O3/c1-15(2)9-25(16-3-6-23(35-13-16)27(40)34-8-7-26(38)39)37-14-17-10-20(22(30)12-24(17)36-37)19-5-4-18(11-21(19)29)28(31,32)33/h3-6,10-15,25H,7-9H2,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 593.43 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[6-chloro-5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).