1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H24F4N6O3 — CID 23646301

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646301) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 23646301
• Molecular Formula: C29H24F4N6O3
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCOCC4)cc3F)cc12
• InChI: InChI=1S/C29H24F4N6O3/c30-22-13-17(20-4-2-1-3-18(20)16-38-9-11-41-12-10-38)5-7-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-6-8-25-21(14-19)27(34)37-42-25/h1-8,13-15H,9-12,16H2,(H2,34,37)(H,35,40)
• InChIKey: AIKLXWZOESUVBV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 111.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646301) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCOCC4)cc3F)cc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is AIKLXWZOESUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c30-22-13-17(20-4-2-1-3-18(20)16-38-9-11-41-12-10-38)5-7-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-6-8-25-21(14-19)27(34)37-42-25/h1-8,13-15H,9-12,16H2,(H2,34,37)(H,35,40).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).