N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide

C21H21FN4O — CID 11013959

IUPACN-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCCN1CC=C(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C21H21FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-9,13,23H,2,10-12H2,1H3,(H,24,25,27)
InChIKeyKKMBLUZZKPJQGN-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.06
Rot. Bonds4

About N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide

N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide (PubChem CID 11013959) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
PubChem CID11013959
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCCN1CC=C(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C21H21FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-9,13,23H,2,10-12H2,1H3,(H,24,25,27)
InChIKeyKKMBLUZZKPJQGN-UHFFFAOYSA-N
XLogP4.06
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide (CID 11013959) is N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide is CCN1CC=C(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The InChIKey is KKMBLUZZKPJQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-9,13,23H,2,10-12H2,1H3,(H,24,25,27).
What are the key properties of N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide has a molecular weight of 364.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 11013959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).