2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide

C31H31ClF2N8O2 — CID 134436453

IUPAC2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
SMILESCc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCCN4CC(F)(F)C4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C31H31ClF2N8O2/c1-20-4-3-5-24(32)27(20)29(43)39-30(2)6-8-41(9-7-30)26-16-36-25(15-37-26)23-12-22(17-42-28(23)21(13-35)14-38-42)44-11-10-40-18-31(33,34)19-40/h3-5,12,14-17H,6-11,18-19H2,1-2H3,(H,39,43)
InChIKeyMJBSHBVJNPIPEW-UHFFFAOYSA-N
MW621.09 g/mol
LogP4.74
Rot. Bonds8

About 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide

2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide (PubChem CID 134436453) has the molecular formula C31H31ClF2N8O2 and a molecular weight of 621.09 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
PubChem CID134436453
Molecular FormulaC31H31ClF2N8O2
Molecular Weight621.09 g/mol
Exact Mass620.22
IUPAC Name2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide
SMILESCc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCCN4CC(F)(F)C4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C31H31ClF2N8O2/c1-20-4-3-5-24(32)27(20)29(43)39-30(2)6-8-41(9-7-30)26-16-36-25(15-37-26)23-12-22(17-42-28(23)21(13-35)14-38-42)44-11-10-40-18-31(33,34)19-40/h3-5,12,14-17H,6-11,18-19H2,1-2H3,(H,39,43)
InChIKeyMJBSHBVJNPIPEW-UHFFFAOYSA-N
XLogP4.74
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.09
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide (CID 134436453) is 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide is Cc1cccc(Cl)c1C(=O)NC1(C)CCN(c2cnc(-c3cc(OCCN4CC(F)(F)C4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
The InChIKey is MJBSHBVJNPIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N8O2/c1-20-4-3-5-24(32)27(20)29(43)39-30(2)6-8-41(9-7-30)26-16-36-25(15-37-26)23-12-22(17-42-28(23)21(13-35)14-38-42)44-11-10-40-18-31(33,34)19-40/h3-5,12,14-17H,6-11,18-19H2,1-2H3,(H,39,43).
What are the key properties of 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide?
2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide has a molecular weight of 621.09 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[3-cyano-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-6-methylbenzamide is sourced from PubChem (CID 134436453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).