2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C26H23F3N4O3 — CID 71225801

IUPAC2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)c1ccccn1
InChIInChI=1S/C26H23F3N4O3/c1-3-32(25(36)21-6-4-5-11-30-21)14-18-12-19(26(27,28)29)8-10-22(18)33-15-17(13-23(34)35)20-9-7-16(2)31-24(20)33/h4-12,15H,3,13-14H2,1-2H3,(H,34,35)
InChIKeyNKINBLFDMVRKSQ-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.04
Rot. Bonds7

About 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225801) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225801
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)c1ccccn1
InChIInChI=1S/C26H23F3N4O3/c1-3-32(25(36)21-6-4-5-11-30-21)14-18-12-19(26(27,28)29)8-10-22(18)33-15-17(13-23(34)35)20-9-7-16(2)31-24(20)33/h4-12,15H,3,13-14H2,1-2H3,(H,34,35)
InChIKeyNKINBLFDMVRKSQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225801) is 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)c1ccccn1.
What is the InChIKey of 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is NKINBLFDMVRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-3-32(25(36)21-6-4-5-11-30-21)14-18-12-19(26(27,28)29)8-10-22(18)33-15-17(13-23(34)35)20-9-7-16(2)31-24(20)33/h4-12,15H,3,13-14H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 496.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).