2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide

C22H22FN5O2 — CID 118897199

IUPAC2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12
InChIInChI=1S/C22H22FN5O2/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-26-22-17(21)9-18(27-22)13-4-6-28(7-5-13)12-20(25)29/h2-3,8-9,11,13H,4-7,12H2,1H3,(H2,25,29)(H,26,27)
InChIKeyBFCXPFRZELVPIU-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide

2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide (PubChem CID 118897199) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide
PubChem CID118897199
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12
InChIInChI=1S/C22H22FN5O2/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-26-22-17(21)9-18(27-22)13-4-6-28(7-5-13)12-20(25)29/h2-3,8-9,11,13H,4-7,12H2,1H3,(H2,25,29)(H,26,27)
InChIKeyBFCXPFRZELVPIU-UHFFFAOYSA-N
XLogP2.91
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide (CID 118897199) is 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide is COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12.
What is the InChIKey of 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide?
The InChIKey is BFCXPFRZELVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-26-22-17(21)9-18(27-22)13-4-6-28(7-5-13)12-20(25)29/h2-3,8-9,11,13H,4-7,12H2,1H3,(H2,25,29)(H,26,27).
What are the key properties of 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide?
2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 118897199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).