3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide

C22H17ClF6N4O — CID 177050464

About 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide

3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide (PubChem CID 177050464) has the molecular formula C22H17ClF6N4O and a molecular weight of 502.85 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
• PubChem CID: 177050464
• Molecular Formula: C22H17ClF6N4O
• Molecular Weight: 502.85 g/mol
• Exact Mass: 502.10
• IUPAC Name: 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
• SMILES: O=C(NC1CCCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H17ClF6N4O/c23-15-8-13(7-14(10-15)21(24,25)26)20(34)31-16-3-1-2-6-33-18(16)11-17(32-33)12-4-5-30-19(9-12)22(27,28)29/h4-5,7-11,16H,1-3,6H2,(H,31,34)
• InChIKey: YLGBHXVVJPWFQO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.85
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?

The IUPAC name of 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide (CID 177050464) is 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide.

What is the SMILES notation for 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?

The canonical SMILES for 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide is O=C(NC1CCCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?

The InChIKey is YLGBHXVVJPWFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N4O/c23-15-8-13(7-14(10-15)21(24,25)26)20(34)31-16-3-1-2-6-33-18(16)11-17(32-33)12-4-5-30-19(9-12)22(27,28)29/h4-5,7-11,16H,1-3,6H2,(H,31,34).

What are the key properties of 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide?

3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide has a molecular weight of 502.85 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide is sourced from PubChem (CID 177050464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).