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

C26H26F3N3O3 — CID 118716858

IUPAC2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)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(CC3CC3)C(=O)C3CC3)c2n1
InChIInChI=1S/C26H26F3N3O3/c1-15-2-8-21-18(11-23(33)34)14-32(24(21)30-15)22-9-7-20(26(27,28)29)10-19(22)13-31(12-16-3-4-16)25(35)17-5-6-17/h2,7-10,14,16-17H,3-6,11-13H2,1H3,(H,33,34)
InChIKeyXBYTUPOUJAVHQC-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.13
Rot. Bonds8

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

2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118716858) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118716858
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)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(CC3CC3)C(=O)C3CC3)c2n1
InChIInChI=1S/C26H26F3N3O3/c1-15-2-8-21-18(11-23(33)34)14-32(24(21)30-15)22-9-7-20(26(27,28)29)10-19(22)13-31(12-16-3-4-16)25(35)17-5-6-17/h2,7-10,14,16-17H,3-6,11-13H2,1H3,(H,33,34)
InChIKeyXBYTUPOUJAVHQC-UHFFFAOYSA-N
XLogP5.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.13
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(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118716858) is 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)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(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)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(CC3CC3)C(=O)C3CC3)c2n1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is XBYTUPOUJAVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-15-2-8-21-18(11-23(33)34)14-32(24(21)30-15)22-9-7-20(26(27,28)29)10-19(22)13-31(12-16-3-4-16)25(35)17-5-6-17/h2,7-10,14,16-17H,3-6,11-13H2,1H3,(H,33,34).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 485.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(cyclopropylmethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118716858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).