(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide

C26H29F3N4O5S — CID 59619284

About (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide

(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide (PubChem CID 59619284) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide
• PubChem CID: 59619284
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide
• SMILES: Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC4CCOCC4)[C@@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H29F3N4O5S/c1-33-14-17(13-31-33)16-2-3-23(21(10-16)26(27,28)29)39(35,36)19-11-20(24(34)32-25(15-30)6-7-25)22(12-19)38-18-4-8-37-9-5-18/h2-3,10,13-14,18-20,22H,4-9,11-12H2,1H3,(H,32,34)/t19-,20-,22-/m0/s1
• InChIKey: CPTHLCZKLLWKAS-ONTIZHBOSA-N
• XLogP: 3.39
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide?

The IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide (CID 59619284) is (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide.

What is the SMILES notation for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide?

The canonical SMILES for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](OC4CCOCC4)[C@@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)cn1.

What is the InChIKey of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide?

The InChIKey is CPTHLCZKLLWKAS-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c1-33-14-17(13-31-33)16-2-3-23(21(10-16)26(27,28)29)39(35,36)19-11-20(24(34)32-25(15-30)6-7-25)22(12-19)38-18-4-8-37-9-5-18/h2-3,10,13-14,18-20,22H,4-9,11-12H2,1H3,(H,32,34)/t19-,20-,22-/m0/s1.

What are the key properties of (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide?

(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).