2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid

C21H19F3N4O4 — CID 170751408

IUPAC2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(NCC(=O)O)CCC2)n1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-6-5-12-9-15(19(25)31)28(14(12)10-13)17-4-1-3-16(27-17)20(7-2-8-20)26-11-18(29)30/h1,3-6,9-10,26H,2,7-8,11H2,(H2,25,31)(H,29,30)
InChIKeyCUPAJZOGKPTEIC-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.08
Rot. Bonds7

About 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid

2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid (PubChem CID 170751408) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid
PubChem CID170751408
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(NCC(=O)O)CCC2)n1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-6-5-12-9-15(19(25)31)28(14(12)10-13)17-4-1-3-16(27-17)20(7-2-8-20)26-11-18(29)30/h1,3-6,9-10,26H,2,7-8,11H2,(H2,25,31)(H,29,30)
InChIKeyCUPAJZOGKPTEIC-UHFFFAOYSA-N
XLogP3.08
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

1-[6-(azetidin-1-yl)-2-pyridinyl]-6-(trifluoromethoxy)indole-2-carboxamide
CID 170751260
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 170751213
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751205
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341
tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
formamide;N-methylsulfanyl-1-[6-[2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]methanamine
CID 170751388
2-[6-[2-carbamoyl-6-(trifluoromethoxy)benzimidazol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 170751241
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid (CID 170751408) is 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid is NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(C2(NCC(=O)O)CCC2)n1.
What is the InChIKey of 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid?
The InChIKey is CUPAJZOGKPTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-6-5-12-9-15(19(25)31)28(14(12)10-13)17-4-1-3-16(27-17)20(7-2-8-20)26-11-18(29)30/h1,3-6,9-10,26H,2,7-8,11H2,(H2,25,31)(H,29,30).
What are the key properties of 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid?
2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid has a molecular weight of 448.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 170751408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).