4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide

C27H27FN4O — CID 10873909

IUPAC4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCc4ccccc4)CC3)c2n1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)
InChIKeyKSMURUARAUFRFH-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.38
Rot. Bonds6

About 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide

4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide (PubChem CID 10873909) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
PubChem CID10873909
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCc4ccccc4)CC3)c2n1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)
InChIKeyKSMURUARAUFRFH-UHFFFAOYSA-N
XLogP5.38
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide (CID 10873909) is 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCc4ccccc4)CC3)c2n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide?
The InChIKey is KSMURUARAUFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33).
What are the key properties of 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide?
4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 10873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).