3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

C21H15F4N5O — CID 177051330

About 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (PubChem CID 177051330) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
• PubChem CID: 177051330
• Molecular Formula: C21H15F4N5O
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.12
• IUPAC Name: 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
• SMILES: N#Cc1cccc(C(=O)N[C@H]2CCCn3nc(-c4cc(C(F)(F)F)ncc4F)cc32)c1
• InChI: InChI=1S/C21H15F4N5O/c22-15-11-27-19(21(23,24)25)8-14(15)17-9-18-16(5-2-6-30(18)29-17)28-20(31)13-4-1-3-12(7-13)10-26/h1,3-4,7-9,11,16H,2,5-6H2,(H,28,31)/t16-/m0/s1
• InChIKey: ZZSUEILLGDZGCO-INIZCTEOSA-N
• XLogP: 4.24
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The IUPAC name of 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (CID 177051330) is 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

What is the SMILES notation for 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The canonical SMILES for 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is N#Cc1cccc(C(=O)N[C@H]2CCCn3nc(-c4cc(C(F)(F)F)ncc4F)cc32)c1.

What is the InChIKey of 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

The InChIKey is ZZSUEILLGDZGCO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-15-11-27-19(21(23,24)25)8-14(15)17-9-18-16(5-2-6-30(18)29-17)28-20(31)13-4-1-3-12(7-13)10-26/h1,3-4,7-9,11,16H,2,5-6H2,(H,28,31)/t16-/m0/s1.

What are the key properties of 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?

3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide has a molecular weight of 429.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is sourced from PubChem (CID 177051330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).