4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide

C21H14F4N4O — CID 25026270

IUPAC4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4O/c22-17-5-4-13(9-16(17)21(23,24)25)20(30)29-18-6-3-12(10-27-18)8-14-11-28-19-15(14)2-1-7-26-19/h1-7,9-11H,8H2,(H,26,28)(H,27,29,30)
InChIKeyYUYKHKFYONVFCF-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.96
Rot. Bonds4

About 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 25026270) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID25026270
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H14F4N4O/c22-17-5-4-13(9-16(17)21(23,24)25)20(30)29-18-6-3-12(10-27-18)8-14-11-28-19-15(14)2-1-7-26-19/h1-7,9-11H,8H2,(H,26,28)(H,27,29,30)
InChIKeyYUYKHKFYONVFCF-UHFFFAOYSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 25026270) is 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YUYKHKFYONVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-17-5-4-13(9-16(17)21(23,24)25)20(30)29-18-6-3-12(10-27-18)8-14-11-28-19-15(14)2-1-7-26-19/h1-7,9-11H,8H2,(H,26,28)(H,27,29,30).
What are the key properties of 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 414.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25026270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).