2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C23H22F3N3O3 — CID 71222494

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)12-16-10-17(23(24,25)26)7-8-19(16)29-13-15(11-20(30)31)18-4-3-9-27-21(18)29/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,30,31)
InChIKeyBUAAXOZBOZWLJY-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.43
Rot. Bonds7

About 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71222494) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71222494
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)12-16-10-17(23(24,25)26)7-8-19(16)29-13-15(11-20(30)31)18-4-3-9-27-21(18)29/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,30,31)
InChIKeyBUAAXOZBOZWLJY-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71222494) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is BUAAXOZBOZWLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-5-6-14)12-16-10-17(23(24,25)26)7-8-19(16)29-13-15(11-20(30)31)18-4-3-9-27-21(18)29/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,30,31).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71222494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).