2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C19H18F3N5O3 — CID 166363393

IUPAC2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1NCc2ccccc21)NCc1nc2ncccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c23-16(8-14-12-5-2-1-4-11(12)9-19-14)20-10-15-21-13-6-3-7-18-17(13)22-15;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2,(H,20,23)(H,18,21,22);(H,6,7)
InChIKeyXRCQGVXAGPIKQW-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.44
Rot. Bonds4

About 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166363393) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID166363393
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1NCc2ccccc21)NCc1nc2ncccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c23-16(8-14-12-5-2-1-4-11(12)9-19-14)20-10-15-21-13-6-3-7-18-17(13)22-15;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2,(H,20,23)(H,18,21,22);(H,6,7)
InChIKeyXRCQGVXAGPIKQW-UHFFFAOYSA-N
XLogP2.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 166363393) is 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(CC1NCc2ccccc21)NCc1nc2ncccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XRCQGVXAGPIKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C2HF3O2/c23-16(8-14-12-5-2-1-4-11(12)9-19-14)20-10-15-21-13-6-3-7-18-17(13)22-15;3-2(4,5)1(6)7/h1-7,14,19H,8-10H2,(H,20,23)(H,18,21,22);(H,6,7).
What are the key properties of 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-isoindol-1-yl)-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).