4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C27H30F3N5O4 — CID 59365119

IUPAC4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)nc2)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C27H30F3N5O4/c1-4-35-20-7-5-6-19(27(28,29)30)18(20)14-21(35)24(37)32-17-8-9-22(31-16-17)33-10-12-34(13-11-33)23(36)15-26(2,3)25(38)39/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,32,37)(H,38,39)
InChIKeyJCYLNWALQACACD-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 59365119) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID59365119
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)nc2)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C27H30F3N5O4/c1-4-35-20-7-5-6-19(27(28,29)30)18(20)14-21(35)24(37)32-17-8-9-22(31-16-17)33-10-12-34(13-11-33)23(36)15-26(2,3)25(38)39/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,32,37)(H,38,39)
InChIKeyJCYLNWALQACACD-UHFFFAOYSA-N
XLogP4.48
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 59365119) is 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is CCn1c(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)nc2)cc2c(C(F)(F)F)cccc21.
What is the InChIKey of 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JCYLNWALQACACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-4-35-20-7-5-6-19(27(28,29)30)18(20)14-21(35)24(37)32-17-8-9-22(31-16-17)33-10-12-34(13-11-33)23(36)15-26(2,3)25(38)39/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,32,37)(H,38,39).
What are the key properties of 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 545.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 59365119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).