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

C23H27FN4O — CID 11069268

IUPACN-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)
InChIKeySXEHINGRRBPCRH-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.93
Rot. Bonds6

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

N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide (PubChem CID 11069268) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
PubChem CID11069268
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC NameN-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide
SMILESCCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)
InChIKeySXEHINGRRBPCRH-UHFFFAOYSA-N
XLogP4.93
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide (CID 11069268) is N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide is CCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
The InChIKey is SXEHINGRRBPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29).
What are the key properties of N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide?
N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide has a molecular weight of 394.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 11069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).