N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C27H24FN7O2 — CID 146282354

IUPACN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc5cccnc5[nH]4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C27H24FN7O2/c1-2-37-19-9-10-21(30-15-19)26-34-33-25(35(26)23-8-4-3-7-20(23)28)17-12-18(13-17)31-27(36)22-14-16-6-5-11-29-24(16)32-22/h3-11,14-15,17-18H,2,12-13H2,1H3,(H,29,32)(H,31,36)
InChIKeyLXTGRSYIQRXHRJ-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.42
Rot. Bonds7

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 146282354) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID146282354
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc5cccnc5[nH]4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C27H24FN7O2/c1-2-37-19-9-10-21(30-15-19)26-34-33-25(35(26)23-8-4-3-7-20(23)28)17-12-18(13-17)31-27(36)22-14-16-6-5-11-29-24(16)32-22/h3-11,14-15,17-18H,2,12-13H2,1H3,(H,29,32)(H,31,36)
InChIKeyLXTGRSYIQRXHRJ-UHFFFAOYSA-N
XLogP4.42
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 146282354) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc5cccnc5[nH]4)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is LXTGRSYIQRXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-2-37-19-9-10-21(30-15-19)26-34-33-25(35(26)23-8-4-3-7-20(23)28)17-12-18(13-17)31-27(36)22-14-16-6-5-11-29-24(16)32-22/h3-11,14-15,17-18H,2,12-13H2,1H3,(H,29,32)(H,31,36).
What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 146282354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).