N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide

C22H20F2N6O3 — CID 170452480

About N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide (PubChem CID 170452480) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide
• PubChem CID: 170452480
• Molecular Formula: C22H20F2N6O3
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide
• SMILES: Cc1nn(C2CC2)cc1C(=O)N[C@@H](Cc1nc2cc(F)c(F)cc2o1)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C22H20F2N6O3/c1-11-13(9-30(29-11)12-2-3-12)20(31)27-17(21(32)28-22(10-25)4-5-22)8-19-26-16-6-14(23)15(24)7-18(16)33-19/h6-7,9,12,17H,2-5,8H2,1H3,(H,27,31)(H,28,32)/t17-/m0/s1
• InChIKey: AMHPYKIJKXAPKN-KRWDZBQOSA-N
• XLogP: 2.46
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide (CID 170452480) is N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide is Cc1nn(C2CC2)cc1C(=O)N[C@@H](Cc1nc2cc(F)c(F)cc2o1)C(=O)NC1(C#N)CC1.

What is the InChIKey of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?

The InChIKey is AMHPYKIJKXAPKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-11-13(9-30(29-11)12-2-3-12)20(31)27-17(21(32)28-22(10-25)4-5-22)8-19-26-16-6-14(23)15(24)7-18(16)33-19/h6-7,9,12,17H,2-5,8H2,1H3,(H,27,31)(H,28,32)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?

N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(5,6-difluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170452480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).