5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C20H14F3N7O — CID 62705860

IUPAC5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N)c3)cnc2[nH]1
InChIInChI=1S/C20H14F3N7O/c1-2-26-19(31)15-6-13-17(30-4-3-16(29-30)20(21,22)23)14(10-27-18(13)28-15)12-5-11(7-24)8-25-9-12/h3-6,8-10H,2H2,1H3,(H,26,31)(H,27,28)
InChIKeyCCBXSPDGKGSKNC-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.45
Rot. Bonds4

About 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 62705860) has the molecular formula C20H14F3N7O and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID62705860
Molecular FormulaC20H14F3N7O
Molecular Weight425.37 g/mol
Exact Mass425.12
IUPAC Name5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N)c3)cnc2[nH]1
InChIInChI=1S/C20H14F3N7O/c1-2-26-19(31)15-6-13-17(30-4-3-16(29-30)20(21,22)23)14(10-27-18(13)28-15)12-5-11(7-24)8-25-9-12/h3-6,8-10H,2H2,1H3,(H,26,31)(H,27,28)
InChIKeyCCBXSPDGKGSKNC-UHFFFAOYSA-N
XLogP3.45
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 62705860) is 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N)c3)cnc2[nH]1.
What is the InChIKey of 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is CCBXSPDGKGSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O/c1-2-26-19(31)15-6-13-17(30-4-3-16(29-30)20(21,22)23)14(10-27-18(13)28-15)12-5-11(7-24)8-25-9-12/h3-6,8-10H,2H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 62705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).