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

C22H25FN4O2 — CID 90412110

IUPAC2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C22H25FN4O2/c1-24-21(28)13-27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)29-2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyIPFRWWMVNGTZLS-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.30
Rot. Bonds5

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide (PubChem CID 90412110) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide
PubChem CID90412110
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C22H25FN4O2/c1-24-21(28)13-27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)29-2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyIPFRWWMVNGTZLS-UHFFFAOYSA-N
XLogP3.30
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide (CID 90412110) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is IPFRWWMVNGTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-24-21(28)13-27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)29-2/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide?
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 396.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 90412110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).