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

C29H28ClF3N4O3 — CID 134304107

IUPAC3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1Cl
InChIInChI=1S/C29H28ClF3N4O3/c1-16(2)10-25(18-4-7-24(35-14-18)28(40)34-9-8-27(38)39)37-26-13-23(30)22(12-19(26)15-36-37)21-6-5-20(11-17(21)3)29(31,32)33/h4-7,11-16,25H,8-10H2,1-3H3,(H,34,40)(H,38,39)
InChIKeyJTQHTVFPTLMRCX-UHFFFAOYSA-N
MW573.02 g/mol
LogP6.92
Rot. Bonds9

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

3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 134304107) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID134304107
Molecular FormulaC29H28ClF3N4O3
Molecular Weight573.02 g/mol
Exact Mass572.18
IUPAC Name3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)nc3)c2cc1Cl
InChIInChI=1S/C29H28ClF3N4O3/c1-16(2)10-25(18-4-7-24(35-14-18)28(40)34-9-8-27(38)39)37-26-13-23(30)22(12-19(26)15-36-37)21-6-5-20(11-17(21)3)29(31,32)33/h4-7,11-16,25H,8-10H2,1-3H3,(H,34,40)(H,38,39)
InChIKeyJTQHTVFPTLMRCX-UHFFFAOYSA-N
XLogP6.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 56.92
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-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid (CID 134304107) is 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]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)c2cc1Cl.
What is the InChIKey of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is JTQHTVFPTLMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-16(2)10-25(18-4-7-24(35-14-18)28(40)34-9-8-27(38)39)37-26-13-23(30)22(12-19(26)15-36-37)21-6-5-20(11-17(21)3)29(31,32)33/h4-7,11-16,25H,8-10H2,1-3H3,(H,34,40)(H,38,39).
What are the key properties of 3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[6-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 573.02 g/mol, XLogP of 6.92, 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-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134304107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).