3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide

C22H22F2N4O3 — CID 156810719

IUPAC3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H22F2N4O3/c23-22(24)5-9-27(10-6-22)21(31)17-12-15-4-8-28(19(15)26-14-17)18-3-1-2-16(13-18)20(30)25-7-11-29/h1-4,8,12-14,29H,5-7,9-11H2,(H,25,30)
InChIKeyZGGSEXBKCJZJTP-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.62
Rot. Bonds5

About 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide

3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 156810719) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID156810719
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H22F2N4O3/c23-22(24)5-9-27(10-6-22)21(31)17-12-15-4-8-28(19(15)26-14-17)18-3-1-2-16(13-18)20(30)25-7-11-29/h1-4,8,12-14,29H,5-7,9-11H2,(H,25,30)
InChIKeyZGGSEXBKCJZJTP-UHFFFAOYSA-N
XLogP2.62
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide (CID 156810719) is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is ZGGSEXBKCJZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-22(24)5-9-27(10-6-22)21(31)17-12-15-4-8-28(19(15)26-14-17)18-3-1-2-16(13-18)20(30)25-7-11-29/h1-4,8,12-14,29H,5-7,9-11H2,(H,25,30).
What are the key properties of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide?
3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 428.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 156810719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).