3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide

C25H26ClFN6O3 — CID 170452484

About 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide (PubChem CID 170452484) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
• PubChem CID: 170452484
• Molecular Formula: C25H26ClFN6O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3cc(F)cc(Cl)c3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
• InChI: InChI=1S/C25H26ClFN6O3/c1-24(2,3)19-11-18(33(32-19)14-4-5-14)23(35)30-17(22(34)31-25(12-28)6-7-25)10-20-29-16-9-13(27)8-15(26)21(16)36-20/h8-9,11,14,17H,4-7,10H2,1-3H3,(H,30,35)(H,31,34)/t17-/m0/s1
• InChIKey: AHQOHOLDINVEDX-KRWDZBQOSA-N
• XLogP: 3.96
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide (CID 170452484) is 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3cc(F)cc(Cl)c3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1.

What is the InChIKey of 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?

The InChIKey is AHQOHOLDINVEDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-24(2,3)19-11-18(33(32-19)14-4-5-14)23(35)30-17(22(34)31-25(12-28)6-7-25)10-20-29-16-9-13(27)8-15(26)21(16)36-20/h8-9,11,14,17H,4-7,10H2,1-3H3,(H,30,35)(H,31,34)/t17-/m0/s1.

What are the key properties of 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide?

3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170452484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).