2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C20H16F3N5O2 — CID 134809370

IUPAC2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCn1cc(-c2cnc3[nH]cc(CC(=O)Nc4cccc(OC(F)(F)F)c4)c3c2)cn1
InChIInChI=1S/C20H16F3N5O2/c1-28-11-14(10-26-28)12-5-17-13(9-25-19(17)24-8-12)6-18(29)27-15-3-2-4-16(7-15)30-20(21,22)23/h2-5,7-11H,6H2,1H3,(H,24,25)(H,27,29)
InChIKeyDCQZCYUDKSXYBE-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.04
Rot. Bonds5

About 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 134809370) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID134809370
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCn1cc(-c2cnc3[nH]cc(CC(=O)Nc4cccc(OC(F)(F)F)c4)c3c2)cn1
InChIInChI=1S/C20H16F3N5O2/c1-28-11-14(10-26-28)12-5-17-13(9-25-19(17)24-8-12)6-18(29)27-15-3-2-4-16(7-15)30-20(21,22)23/h2-5,7-11H,6H2,1H3,(H,24,25)(H,27,29)
InChIKeyDCQZCYUDKSXYBE-UHFFFAOYSA-N
XLogP4.04
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 134809370) is 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is Cn1cc(-c2cnc3[nH]cc(CC(=O)Nc4cccc(OC(F)(F)F)c4)c3c2)cn1.
What is the InChIKey of 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is DCQZCYUDKSXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-28-11-14(10-26-28)12-5-17-13(9-25-19(17)24-8-12)6-18(29)27-15-3-2-4-16(7-15)30-20(21,22)23/h2-5,7-11H,6H2,1H3,(H,24,25)(H,27,29).
What are the key properties of 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 415.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 134809370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).