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

C21H21F2N5O2 — CID 156811102

IUPAC5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C21H21F2N5O2/c1-2-24-19(29)17-4-3-16(13-25-17)28-8-5-14-11-15(12-26-18(14)28)20(30)27-9-6-21(22,23)7-10-27/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,24,29)
InChIKeyUNEBWDJYQBJGGB-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.04
Rot. Bonds4

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

5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide (PubChem CID 156811102) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide
PubChem CID156811102
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C21H21F2N5O2/c1-2-24-19(29)17-4-3-16(13-25-17)28-8-5-14-11-15(12-26-18(14)28)20(30)27-9-6-21(22,23)7-10-27/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,24,29)
InChIKeyUNEBWDJYQBJGGB-UHFFFAOYSA-N
XLogP3.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide (CID 156811102) is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1.
What is the InChIKey of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide?
The InChIKey is UNEBWDJYQBJGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-2-24-19(29)17-4-3-16(13-25-17)28-8-5-14-11-15(12-26-18(14)28)20(30)27-9-6-21(22,23)7-10-27/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,24,29).
What are the key properties of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide?
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 156811102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).