2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)

C33H29ClF8N8O6 — CID 134496787

About 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)

2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134496787) has the molecular formula C33H29ClF8N8O6 and a molecular weight of 821.08 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 134496787
• Molecular Formula: C33H29ClF8N8O6
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.18
• IUPAC Name: 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1(NC(=O)c2cc(F)ccc2Cl)CCN(c2cnc(-c3cc(OCC4(F)CNC4)cn4ncc(C#N)c34)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27ClF2N8O2.2C2HF3O2/c1-28(38-27(41)21-8-19(31)2-3-23(21)30)4-6-39(7-5-28)25-13-35-24(12-36-25)22-9-20(42-17-29(32)15-34-16-29)14-40-26(22)18(10-33)11-37-40;2*3-2(4,5)1(6)7/h2-3,8-9,11-14,34H,4-7,15-17H2,1H3,(H,38,41);2*(H,6,7)
• InChIKey: PQVDANJWBLTKAT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 195.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid) (CID 134496787) is 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid) is CC1(NC(=O)c2cc(F)ccc2Cl)CCN(c2cnc(-c3cc(OCC4(F)CNC4)cn4ncc(C#N)c34)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PQVDANJWBLTKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N8O2.2C2HF3O2/c1-28(38-27(41)21-8-19(31)2-3-23(21)30)4-6-39(7-5-28)25-13-35-24(12-36-25)22-9-20(42-17-29(32)15-34-16-29)14-40-26(22)18(10-33)11-37-40;2*3-2(4,5)1(6)7/h2-3,8-9,11-14,34H,4-7,15-17H2,1H3,(H,38,41);2*(H,6,7).

What are the key properties of 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid)?

2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 821.08 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[5-[3-cyano-6-[(3-fluoroazetidin-3-yl)methoxy]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-4-methylpiperidin-4-yl]-5-fluorobenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134496787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).