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

C24H25ClF2N4O3 — CID 156811060

IUPAC3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCC(C)(O)CNC(=O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C24H25ClF2N4O3/c1-23(2,34)14-29-21(32)16-10-18(25)12-19(11-16)31-6-3-15-9-17(13-28-20(15)31)22(33)30-7-4-24(26,27)5-8-30/h3,6,9-13,34H,4-5,7-8,14H2,1-2H3,(H,29,32)
InChIKeyIVRGIWSZYIHWNC-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.05
Rot. Bonds5

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

3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide (PubChem CID 156811060) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide
PubChem CID156811060
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide
SMILESCC(C)(O)CNC(=O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C24H25ClF2N4O3/c1-23(2,34)14-29-21(32)16-10-18(25)12-19(11-16)31-6-3-15-9-17(13-28-20(15)31)22(33)30-7-4-24(26,27)5-8-30/h3,6,9-13,34H,4-5,7-8,14H2,1-2H3,(H,29,32)
InChIKeyIVRGIWSZYIHWNC-UHFFFAOYSA-N
XLogP4.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide?
The IUPAC name of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide (CID 156811060) is 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide.
What is the SMILES notation for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide?
The canonical SMILES for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide is CC(C)(O)CNC(=O)c1cc(Cl)cc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide?
The InChIKey is IVRGIWSZYIHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3/c1-23(2,34)14-29-21(32)16-10-18(25)12-19(11-16)31-6-3-15-9-17(13-28-20(15)31)22(33)30-7-4-24(26,27)5-8-30/h3,6,9-13,34H,4-5,7-8,14H2,1-2H3,(H,29,32).
What are the key properties of 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide?
3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide has a molecular weight of 490.94 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxy-2-methylpropyl)benzamide is sourced from PubChem (CID 156811060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).