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

C21H15F3N4O — CID 25026271

IUPACN-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-4-1-3-14(10-16)20(29)28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2,(H,25,27)(H,26,28,29)
InChIKeyDISUJKZHESOPNF-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.82
Rot. Bonds4

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

N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 25026271) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID25026271
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC NameN-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-4-1-3-14(10-16)20(29)28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2,(H,25,27)(H,26,28,29)
InChIKeyDISUJKZHESOPNF-UHFFFAOYSA-N
XLogP4.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 25026271) is N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DISUJKZHESOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)16-4-1-3-14(10-16)20(29)28-18-7-6-13(11-26-18)9-15-12-27-19-17(15)5-2-8-25-19/h1-8,10-12H,9H2,(H,25,27)(H,26,28,29).
What are the key properties of N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 396.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25026271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).