(1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

C24H26F3N3O5S — CID 90107123

About (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine

(1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (PubChem CID 90107123) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
• PubChem CID: 90107123
• Molecular Formula: C24H26F3N3O5S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.15
• IUPAC Name: (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine
• SMILES: CO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3ccc(C)nc3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
• InChI: InChI=1S/C19H20F3NO3S.C5H6N2O2/c1-12-3-4-14(11-23-12)13-5-8-18(17(9-13)19(20,21)22)27(24,25)16-7-6-15(10-16)26-2;6-3-5(1-2-5)7-4(8)9/h3-5,8-9,11,15-16H,6-7,10H2,1-2H3;7H,1-2H2,(H,8,9)/t15-,16-;/m0./s1
• InChIKey: YEKKDUZHPVIVFY-MOGJOVFKSA-N
• XLogP: 4.73
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The IUPAC name of (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine (CID 90107123) is (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine.

What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is CO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-c3ccc(C)nc3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.

What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

The InChIKey is YEKKDUZHPVIVFY-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H20F3NO3S.C5H6N2O2/c1-12-3-4-14(11-23-12)13-5-8-18(17(9-13)19(20,21)22)27(24,25)16-7-6-15(10-16)26-2;6-3-5(1-2-5)7-4(8)9/h3-5,8-9,11,15-16H,6-7,10H2,1-2H3;7H,1-2H2,(H,8,9)/t15-,16-;/m0./s1.

What are the key properties of (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine?

(1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine has a molecular weight of 525.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl)carbamic acid;5-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-2-methylpyridine is sourced from PubChem (CID 90107123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).