N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide

C25H27BrN6O3 — CID 170452495

About N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide

N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide (PubChem CID 170452495) has the molecular formula C25H27BrN6O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
• PubChem CID: 170452495
• Molecular Formula: C25H27BrN6O3
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.13
• IUPAC Name: N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(Br)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
• InChI: InChI=1S/C25H27BrN6O3/c1-24(2,3)20-12-18(32(31-20)15-5-6-15)23(34)29-17(22(33)30-25(13-27)8-9-25)11-21-28-16-7-4-14(26)10-19(16)35-21/h4,7,10,12,15,17H,5-6,8-9,11H2,1-3H3,(H,29,34)(H,30,33)/t17-/m0/s1
• InChIKey: HIBLBRZOHHWRSA-KRWDZBQOSA-N
• XLogP: 3.93
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide (CID 170452495) is N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(Br)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1.

What is the InChIKey of N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?

The InChIKey is HIBLBRZOHHWRSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27BrN6O3/c1-24(2,3)20-12-18(32(31-20)15-5-6-15)23(34)29-17(22(33)30-25(13-27)8-9-25)11-21-28-16-7-4-14(26)10-19(16)35-21/h4,7,10,12,15,17H,5-6,8-9,11H2,1-3H3,(H,29,34)(H,30,33)/t17-/m0/s1.

What are the key properties of N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?

N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170452495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).