[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride

C37H39ClF2N8O6S2 — CID 68753024

IUPAC[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1)NC(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1.Cl
InChIInChI=1S/C21H23FN4O4S.C16H15FN4O2S.ClH/c1-21(2,3)18(24-20(27)28)11-14-12-19(31(29,30)15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22;1-18-10-12-9-16(24(22,23)13-5-4-8-19-11-13)21(20-12)15-7-3-2-6-14(15)17;/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28);2-9,11,18H,10H2,1H3;1H
InChIKeyVCSKNKBCSDBKFV-UHFFFAOYSA-N
MW829.35 g/mol
LogP5.84
Rot. Bonds11

About [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride

[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 68753024) has the molecular formula C37H39ClF2N8O6S2 and a molecular weight of 829.35 g/mol. Its IUPAC name is [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID68753024
Molecular FormulaC37H39ClF2N8O6S2
Molecular Weight829.35 g/mol
Exact Mass828.21
IUPAC Name[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1)NC(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1.Cl
InChIInChI=1S/C21H23FN4O4S.C16H15FN4O2S.ClH/c1-21(2,3)18(24-20(27)28)11-14-12-19(31(29,30)15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22;1-18-10-12-9-16(24(22,23)13-5-4-8-19-11-13)21(20-12)15-7-3-2-6-14(15)17;/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28);2-9,11,18H,10H2,1H3;1H
InChIKeyVCSKNKBCSDBKFV-UHFFFAOYSA-N
XLogP5.84
TPSA191.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.35
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68750195
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68747712
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
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68750387
[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68922455
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68750484
1-[1-(2-chlorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 25234877
but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68924916
[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 87222241

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride (CID 68753024) is [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride is CC(C)(C)C(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1)NC(=O)O.CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2ccccc2F)n1.Cl.
What is the InChIKey of [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is VCSKNKBCSDBKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S.C16H15FN4O2S.ClH/c1-21(2,3)18(24-20(27)28)11-14-12-19(31(29,30)15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22;1-18-10-12-9-16(24(22,23)13-5-4-8-19-11-13)21(20-12)15-7-3-2-6-14(15)17;/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28);2-9,11,18H,10H2,1H3;1H.
What are the key properties of [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride?
[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 829.35 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 68753024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).