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

C22H23F2N5O2 — CID 156811070

IUPAC2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H23F2N5O2/c1-21(2,20(25)31)16-10-17(13-26-12-16)29-6-3-14-9-15(11-27-18(14)29)19(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3,(H2,25,31)
InChIKeySQRWUOCBOSQTCU-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.05
Rot. Bonds4

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

2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 156811070) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID156811070
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C22H23F2N5O2/c1-21(2,20(25)31)16-10-17(13-26-12-16)29-6-3-14-9-15(11-27-18(14)29)19(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3,(H2,25,31)
InChIKeySQRWUOCBOSQTCU-UHFFFAOYSA-N
XLogP3.05
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-methylpropanamide?
The IUPAC name of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide (CID 156811070) is 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)(C(N)=O)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-methylpropanamide?
The InChIKey is SQRWUOCBOSQTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-21(2,20(25)31)16-10-17(13-26-12-16)29-6-3-14-9-15(11-27-18(14)29)19(30)28-7-4-22(23,24)5-8-28/h3,6,9-13H,4-5,7-8H2,1-2H3,(H2,25,31).
What are the key properties of 2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide?
2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 427.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 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-methylpropanamide is sourced from PubChem (CID 156811070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).