(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

C25H28F3N3O5S — CID 90107255

About (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (PubChem CID 90107255) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
• PubChem CID: 90107255
• Molecular Formula: C25H28F3N3O5S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
• SMILES: CCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
• InChI: InChI=1S/C20H22F3NO3S.C5H6N2O2/c1-3-27-16-5-6-17(12-16)28(25,26)19-7-4-14(11-18(19)20(21,22)23)15-8-9-24-13(2)10-15;6-3-5(1-2-5)7-4(8)9/h4,7-11,16-17H,3,5-6,12H2,1-2H3;7H,1-2H2,(H,8,9)/t16-,17-;/m0./s1
• InChIKey: BLIOFCFMBLWGMB-QJHJCNPRSA-N
• XLogP: 5.12
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (CID 90107255) is (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.

What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is CCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.

What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The InChIKey is BLIOFCFMBLWGMB-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H22F3NO3S.C5H6N2O2/c1-3-27-16-5-6-17(12-16)28(25,26)19-7-4-14(11-18(19)20(21,22)23)15-8-9-24-13(2)10-15;6-3-5(1-2-5)7-4(8)9/h4,7-11,16-17H,3,5-6,12H2,1-2H3;7H,1-2H2,(H,8,9)/t16-,17-;/m0./s1.

What are the key properties of (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

(1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine has a molecular weight of 539.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl)carbamic acid;4-[4-[(1S,3S)-3-ethoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is sourced from PubChem (CID 90107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).