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

C24H27F2N5O2 — CID 156811050

IUPAC5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
SMILESCC(C)(C)CNC(=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C24H27F2N5O2/c1-23(2,3)15-29-21(32)17-11-19(14-27-12-17)31-7-4-16-10-18(13-28-20(16)31)22(33)30-8-5-24(25,26)6-9-30/h4,7,10-14H,5-6,8-9,15H2,1-3H3,(H,29,32)
InChIKeyAYEMEKVLDPWQEI-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.07
Rot. Bonds4

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

5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide (PubChem CID 156811050) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
PubChem CID156811050
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
SMILESCC(C)(C)CNC(=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C24H27F2N5O2/c1-23(2,3)15-29-21(32)17-11-19(14-27-12-17)31-7-4-16-10-18(13-28-20(16)31)22(33)30-8-5-24(25,26)6-9-30/h4,7,10-14H,5-6,8-9,15H2,1-3H3,(H,29,32)
InChIKeyAYEMEKVLDPWQEI-UHFFFAOYSA-N
XLogP4.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.07
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-(2,2-dimethylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide (CID 156811050) is 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide is CC(C)(C)CNC(=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide?
The InChIKey is AYEMEKVLDPWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-23(2,3)15-29-21(32)17-11-19(14-27-12-17)31-7-4-16-10-18(13-28-20(16)31)22(33)30-8-5-24(25,26)6-9-30/h4,7,10-14H,5-6,8-9,15H2,1-3H3,(H,29,32).
What are the key properties of 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide?
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.07, 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-(2,2-dimethylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 156811050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).