N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H16F3N5O3 — CID 58016317

IUPACN-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)34-15-8-6-14(7-9-15)31-20(32)10-5-13-11-18(30-21(13)31)22(33)27-12-19-28-16-3-1-2-4-17(16)29-19/h1-11,30H,12H2,(H,27,33)(H,28,29)
InChIKeyUJMDHFQWQBLYOI-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.02
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58016317) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58016317
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C23H16F3N5O3/c24-23(25,26)34-15-8-6-14(7-9-15)31-20(32)10-5-13-11-18(30-21(13)31)22(33)27-12-19-28-16-3-1-2-4-17(16)29-19/h1-11,30H,12H2,(H,27,33)(H,28,29)
InChIKeyUJMDHFQWQBLYOI-UHFFFAOYSA-N
XLogP4.02
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58016317) is N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is UJMDHFQWQBLYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c24-23(25,26)34-15-8-6-14(7-9-15)31-20(32)10-5-13-11-18(30-21(13)31)22(33)27-12-19-28-16-3-1-2-4-17(16)29-19/h1-11,30H,12H2,(H,27,33)(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 467.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58016317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).