2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C24H27F3N4O3 — CID 71225753

IUPAC2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]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)CN(C)C
InChIInChI=1S/C24H27F3N4O3/c1-5-30(21(32)14-29(3)4)12-17-10-18(24(25,26)27)7-9-20(17)31-13-16(11-22(33)34)19-8-6-15(2)28-23(19)31/h6-10,13H,5,11-12,14H2,1-4H3,(H,33,34)
InChIKeyYMYWDHUWWIBPRE-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.89
Rot. Bonds8

About 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225753) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225753
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]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)CN(C)C
InChIInChI=1S/C24H27F3N4O3/c1-5-30(21(32)14-29(3)4)12-17-10-18(24(25,26)27)7-9-20(17)31-13-16(11-22(33)34)19-8-6-15(2)28-23(19)31/h6-10,13H,5,11-12,14H2,1-4H3,(H,33,34)
InChIKeyYMYWDHUWWIBPRE-UHFFFAOYSA-N
XLogP3.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225753) is 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]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)CN(C)C.
What is the InChIKey of 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YMYWDHUWWIBPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-5-30(21(32)14-29(3)4)12-17-10-18(24(25,26)27)7-9-20(17)31-13-16(11-22(33)34)19-8-6-15(2)28-23(19)31/h6-10,13H,5,11-12,14H2,1-4H3,(H,33,34).
What are the key properties of 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[[2-(dimethylamino)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).