but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

C41H40Cl2F2N8O10S2 — CID 173107977

IUPACbut-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1)C(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H22ClFN4O4S.C16H14ClFN4O2S.C4H4O4/c1-21(2,3)13-26(20(28)29)12-14-10-18(32(30,31)15-6-5-9-24-11-15)27(25-14)17-8-4-7-16(23)19(17)22;1-19-9-11-8-15(25(23,24)12-4-3-7-20-10-12)22(21-11)14-6-2-5-13(18)16(14)17;5-3(6)1-2-4(7)8/h4-11H,12-13H2,1-3H3,(H,28,29);2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWVWVPWJVJDOMQM-UHFFFAOYSA-N
MW977.85 g/mol
LogP6.74
Rot. Bonds13

About but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine

but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 173107977) has the molecular formula C41H40Cl2F2N8O10S2 and a molecular weight of 977.85 g/mol. Its IUPAC name is but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
PubChem CID173107977
Molecular FormulaC41H40Cl2F2N8O10S2
Molecular Weight977.85 g/mol
Exact Mass976.17
IUPAC Namebut-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1)C(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H22ClFN4O4S.C16H14ClFN4O2S.C4H4O4/c1-21(2,3)13-26(20(28)29)12-14-10-18(32(30,31)15-6-5-9-24-11-15)27(25-14)17-8-4-7-16(23)19(17)22;1-19-9-11-8-15(25(23,24)12-4-3-7-20-10-12)22(21-11)14-6-2-5-13(18)16(14)17;5-3(6)1-2-4(7)8/h4-11H,12-13H2,1-3H3,(H,28,29);2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWVWVPWJVJDOMQM-UHFFFAOYSA-N
XLogP6.74
TPSA256.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.85
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (CID 173107977) is but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1)C(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cccc(F)c2Cl)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is WVWVPWJVJDOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S.C16H14ClFN4O2S.C4H4O4/c1-21(2,3)13-26(20(28)29)12-14-10-18(32(30,31)15-6-5-9-24-11-15)27(25-14)17-8-4-7-16(23)19(17)22;1-19-9-11-8-15(25(23,24)12-4-3-7-20-10-12)22(21-11)14-6-2-5-13(18)16(14)17;5-3(6)1-2-4(7)8/h4-11H,12-13H2,1-3H3,(H,28,29);2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 977.85 g/mol, XLogP of 6.74, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 173107977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).