3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide

C61H81F7N14O11S2 — CID 161281818

About 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide

3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide (PubChem CID 161281818) has the molecular formula C61H81F7N14O11S2 and a molecular weight of 1384.53 g/mol. Its IUPAC name is 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide.

Molecular Properties

• Compound Name: 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide
• PubChem CID: 161281818
• Molecular Formula: C61H81F7N14O11S2
• Molecular Weight: 1384.53 g/mol
• Exact Mass: 1383.56
• IUPAC Name: 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide
• SMILES: CCCNC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.NCCCS(=O)(=O)O.O=S(=O)=O.[2H]CF
• InChI: InChI=1S/C30H38F3N7O2.C27H31F3N6O3.C3H9NO3S.CH3F.O3S/c1-2-14-35-27(41)5-3-4-21-11-16-39(17-12-21)25-19-26(38-29(37-25)30(31,32)33)40-18-13-24(40)28(42)36-15-10-22-6-8-23(20-34)9-7-22;28-27(29,30)26-33-22(35-13-9-18(10-14-35)2-1-3-24(37)38)16-23(34-26)36-15-11-21(36)25(39)32-12-8-19-4-6-20(17-31)7-5-19;4-2-1-3-8(5,6)7;1-2;1-4(2)3/h6-9,19,21,24H,2-5,10-18H2,1H3,(H,35,41)(H,36,42);4-7,16,18,21H,1-3,8-15H2,(H,32,39)(H,37,38);1-4H2,(H,5,6,7);1H3;/t24-;21-;;;/m00.../s1/i;;;1D
• InChIKey: VFEQGRJUSVNPAX-ACODTGRZSA-N
• XLogP: 6.80
• TPSA: 368.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide?

The IUPAC name of 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide (CID 161281818) is 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide.

What is the SMILES notation for 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide?

The canonical SMILES for 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide is CCCNC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.NCCCS(=O)(=O)O.O=S(=O)=O.[2H]CF.

What is the InChIKey of 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide?

The InChIKey is VFEQGRJUSVNPAX-ACODTGRZSA-N. The full InChI is InChI=1S/C30H38F3N7O2.C27H31F3N6O3.C3H9NO3S.CH3F.O3S/c1-2-14-35-27(41)5-3-4-21-11-16-39(17-12-21)25-19-26(38-29(37-25)30(31,32)33)40-18-13-24(40)28(42)36-15-10-22-6-8-23(20-34)9-7-22;28-27(29,30)26-33-22(35-13-9-18(10-14-35)2-1-3-24(37)38)16-23(34-26)36-15-11-21(36)25(39)32-12-8-19-4-6-20(17-31)7-5-19;4-2-1-3-8(5,6)7;1-2;1-4(2)3/h6-9,19,21,24H,2-5,10-18H2,1H3,(H,35,41)(H,36,42);4-7,16,18,21H,1-3,8-15H2,(H,32,39)(H,37,38);1-4H2,(H,5,6,7);1H3;/t24-;21-;;;/m00.../s1/i;;;1D;.

What are the key properties of 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide?

3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide has a molecular weight of 1384.53 g/mol, XLogP of 6.80, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide is sourced from PubChem (CID 161281818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).