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

C25H26F3N3O3 — CID 71225712

IUPAC2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(C(=O)C3CC3)C(C)C)c2n1
InChIInChI=1S/C25H26F3N3O3/c1-14(2)30(24(34)16-5-6-16)13-18-10-19(25(26,27)28)7-9-21(18)31-12-17(11-22(32)33)20-8-4-15(3)29-23(20)31/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,32,33)
InChIKeyXVAZYAKDBIYJEV-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.13
Rot. Bonds7

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

2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225712) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225712
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(C(=O)C3CC3)C(C)C)c2n1
InChIInChI=1S/C25H26F3N3O3/c1-14(2)30(24(34)16-5-6-16)13-18-10-19(25(26,27)28)7-9-21(18)31-12-17(11-22(32)33)20-8-4-15(3)29-23(20)31/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,32,33)
InChIKeyXVAZYAKDBIYJEV-UHFFFAOYSA-N
XLogP5.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(1-Benzyl-2-methyl-1h-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid
CID 11608862
2-[2-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11645962
2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11652270
2-[1-[(4-Cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673910
2-[1-[(3,4-Difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225712) is 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(C(=O)C3CC3)C(C)C)c2n1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is XVAZYAKDBIYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-14(2)30(24(34)16-5-6-16)13-18-10-19(25(26,27)28)7-9-21(18)31-12-17(11-22(32)33)20-8-4-15(3)29-23(20)31/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 5.13, 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(propan-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).