N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide

C22H20F2N6O3 — CID 170452482

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 170452482) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 170452482
• Molecular Formula: C22H20F2N6O3
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide
• SMILES: N#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)F)CC1
• InChI: InChI=1S/C22H20F2N6O3/c23-19(24)18-13(10-30(29-18)12-5-6-12)20(31)27-15(21(32)28-22(11-25)7-8-22)9-17-26-14-3-1-2-4-16(14)33-17/h1-4,10,12,15,19H,5-9H2,(H,27,31)(H,28,32)/t15-/m0/s1
• InChIKey: ICWPWPRQQVYSCP-HNNXBMFYSA-N
• XLogP: 2.81
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide (CID 170452482) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide is N#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cn(C3CC3)nc2C(F)F)CC1.

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

The InChIKey is ICWPWPRQQVYSCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c23-19(24)18-13(10-30(29-18)12-5-6-12)20(31)27-15(21(32)28-22(11-25)7-8-22)9-17-26-14-3-1-2-4-16(14)33-17/h1-4,10,12,15,19H,5-9H2,(H,27,31)(H,28,32)/t15-/m0/s1.

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

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 170452482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).