2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride

C37H38Cl2F2N6O6S4 — CID 68730318

IUPAC2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)O.CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1.Cl.Cl
InChIInChI=1S/C21H22FN3O4S2.C16H14FN3O2S2.2ClH/c1-21(2,3)13-25(20(26)27)12-14-11-17(16-5-4-8-24-18(16)22)19(30-14)31(28,29)15-6-9-23-10-7-15;1-18-10-11-9-14(13-3-2-6-20-15(13)17)16(23-11)24(21,22)12-4-7-19-8-5-12;;/h4-11H,12-13H2,1-3H3,(H,26,27);2-9,18H,10H2,1H3;2*1H
InChIKeyZBGLHEUNIIGYHY-UHFFFAOYSA-N
MW899.92 g/mol
LogP8.44
Rot. Bonds11

About 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride

2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride (PubChem CID 68730318) has the molecular formula C37H38Cl2F2N6O6S4 and a molecular weight of 899.92 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
PubChem CID68730318
Molecular FormulaC37H38Cl2F2N6O6S4
Molecular Weight899.92 g/mol
Exact Mass898.11
IUPAC Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)O.CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1.Cl.Cl
InChIInChI=1S/C21H22FN3O4S2.C16H14FN3O2S2.2ClH/c1-21(2,3)13-25(20(26)27)12-14-11-17(16-5-4-8-24-18(16)22)19(30-14)31(28,29)15-6-9-23-10-7-15;1-18-10-11-9-14(13-3-2-6-20-15(13)17)16(23-11)24(21,22)12-4-7-19-8-5-12;;/h4-11H,12-13H2,1-3H3,(H,26,27);2-9,18H,10H2,1H3;2*1H
InChIKeyZBGLHEUNIIGYHY-UHFFFAOYSA-N
XLogP8.44
TPSA172.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.92
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride (CID 68730318) is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The canonical SMILES for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride is CC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)O.CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1.Cl.Cl.
What is the InChIKey of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride?
The InChIKey is ZBGLHEUNIIGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2.C16H14FN3O2S2.2ClH/c1-21(2,3)13-25(20(26)27)12-14-11-17(16-5-4-8-24-18(16)22)19(30-14)31(28,29)15-6-9-23-10-7-15;1-18-10-11-9-14(13-3-2-6-20-15(13)17)16(23-11)24(21,22)12-4-7-19-8-5-12;;/h4-11H,12-13H2,1-3H3,(H,26,27);2-9,18H,10H2,1H3;2*1H.
What are the key properties of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride?
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride has a molecular weight of 899.92 g/mol, XLogP of 8.44, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68730318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).