2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid

C23H22F3N3O3 — CID 71223419

IUPAC2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCCN(Cc1cccnc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)11-15-4-3-9-27-21(15)18-12-29(13-20(30)31)19-8-7-16(10-17(18)19)23(24,25)26/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,30,31)
InChIKeyCXLHBPFOCAEZKB-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.57
Rot. Bonds7

About 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid

2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid (PubChem CID 71223419) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid
PubChem CID71223419
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid
SMILESCCN(Cc1cccnc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)11-15-4-3-9-27-21(15)18-12-29(13-20(30)31)19-8-7-16(10-17(18)19)23(24,25)26/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,30,31)
InChIKeyCXLHBPFOCAEZKB-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid (CID 71223419) is 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid is CCN(Cc1cccnc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid?
The InChIKey is CXLHBPFOCAEZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)11-15-4-3-9-27-21(15)18-12-29(13-20(30)31)19-8-7-16(10-17(18)19)23(24,25)26/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid?
2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[cyclopropanecarbonyl(ethyl)amino]methyl]-2-pyridinyl]-5-(trifluoromethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 71223419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).