N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen

C30H50F3N7O3S2 — CID 153353036

IUPACN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen
SMILESC.C.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(S(C)(CCC(F)(F)F)C(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.[H][H]
InChIInChI=1S/C28H40F3N7O3S2.2CH4.H2/c1-18(2)42(8,14-12-28(29,30)31)24-11-13-38(34-24)23-10-9-21(25(32-23)37-16-19(3)15-27(37,5)6)26(39)35-43(40,41)22-17-36(7)33-20(22)4;;;/h9-11,13,17-19H,12,14-16H2,1-8H3,(H,35,39);2*1H4;1H/t19-;;;/m0.../s1
InChIKeyPVZUHWVVYOMAQS-VLEZWVESSA-N
MW677.90 g/mol
LogP6.73
Rot. Bonds9

About N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen (PubChem CID 153353036) has the molecular formula C30H50F3N7O3S2 and a molecular weight of 677.90 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen
PubChem CID153353036
Molecular FormulaC30H50F3N7O3S2
Molecular Weight677.90 g/mol
Exact Mass677.34
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen
SMILESC.C.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(S(C)(CCC(F)(F)F)C(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.[H][H]
InChIInChI=1S/C28H40F3N7O3S2.2CH4.H2/c1-18(2)42(8,14-12-28(29,30)31)24-11-13-38(34-24)23-10-9-21(25(32-23)37-16-19(3)15-27(37,5)6)26(39)35-43(40,41)22-17-36(7)33-20(22)4;;;/h9-11,13,17-19H,12,14-16H2,1-8H3,(H,35,39);2*1H4;1H/t19-;;;/m0.../s1
InChIKeyPVZUHWVVYOMAQS-VLEZWVESSA-N
XLogP6.73
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen (CID 153353036) is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen is C.C.Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(S(C)(CCC(F)(F)F)C(C)C)n2)nc1N1C[C@@H](C)CC1(C)C.[H][H].
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen?
The InChIKey is PVZUHWVVYOMAQS-VLEZWVESSA-N. The full InChI is InChI=1S/C28H40F3N7O3S2.2CH4.H2/c1-18(2)42(8,14-12-28(29,30)31)24-11-13-38(34-24)23-10-9-21(25(32-23)37-16-19(3)15-27(37,5)6)26(39)35-43(40,41)22-17-36(7)33-20(22)4;;;/h9-11,13,17-19H,12,14-16H2,1-8H3,(H,35,39);2*1H4;1H/t19-;;;/m0.../s1.
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen?
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen has a molecular weight of 677.90 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[methyl-propan-2-yl-(3,3,3-trifluoropropyl)-λ4-sulfanyl]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;methane;molecular hydrogen is sourced from PubChem (CID 153353036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).