2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile

C22H21F2N5O — CID 156810886

IUPAC2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H21F2N5O/c1-21(2,14-25)17-10-18(13-26-12-17)29-6-3-15-9-16(11-27-19(15)29)20(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3
InChIKeyNRHBPFSJYCUHID-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.09
Rot. Bonds3

About 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 156810886) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID156810886
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H21F2N5O/c1-21(2,14-25)17-10-18(13-26-12-17)29-6-3-15-9-16(11-27-19(15)29)20(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3
InChIKeyNRHBPFSJYCUHID-UHFFFAOYSA-N
XLogP4.09
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 156810886) is 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is NRHBPFSJYCUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-21(2,14-25)17-10-18(13-26-12-17)29-6-3-15-9-16(11-27-19(15)29)20(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3.
What are the key properties of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 409.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 156810886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).