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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Related Compounds

2-[1-[2-[(3,5-Dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225655
US10087188, Example 99
CID 121455810
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
2-((R)-8-((S)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109984
(R)-2-(8-(2-(4-fluorophenyl)-N,2-dimethylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109987
{(8R)-8-[{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}(methyl)amino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl}acetic acid
CID 45109988
{(8R)-8-[{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}(methyl)amino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl}acetic acid
CID 45109989
(R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45110108
(R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclopentanecarboxamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45110109
2-((R)-8-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45112038

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).