N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C27H36F3N7O3S — CID 146580770

IUPACN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(CCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C27H36F3N7O3S/c1-17-14-26(5,6)36(15-17)23-20(24(38)34-41(39,40)21-16-35(7)32-18(21)2)8-9-22(31-23)37-13-11-19(33-37)10-12-25(3,4)27(28,29)30/h8-9,11,13,16-17H,10,12,14-15H2,1-7H3,(H,34,38)/t17-/m0/s1
InChIKeyRVFOJTLUXGOFTB-KRWDZBQOSA-N
MW595.69 g/mol
LogP4.57
Rot. Bonds8

About N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146580770) has the molecular formula C27H36F3N7O3S and a molecular weight of 595.69 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146580770
Molecular FormulaC27H36F3N7O3S
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(CCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C27H36F3N7O3S/c1-17-14-26(5,6)36(15-17)23-20(24(38)34-41(39,40)21-16-35(7)32-18(21)2)8-9-22(31-23)37-13-11-19(33-37)10-12-25(3,4)27(28,29)30/h8-9,11,13,16-17H,10,12,14-15H2,1-7H3,(H,34,38)/t17-/m0/s1
InChIKeyRVFOJTLUXGOFTB-KRWDZBQOSA-N
XLogP4.57
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 146580770) is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(CCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RVFOJTLUXGOFTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36F3N7O3S/c1-17-14-26(5,6)36(15-17)23-20(24(38)34-41(39,40)21-16-35(7)32-18(21)2)8-9-22(31-23)37-13-11-19(33-37)10-12-25(3,4)27(28,29)30/h8-9,11,13,16-17H,10,12,14-15H2,1-7H3,(H,34,38)/t17-/m0/s1.
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 4.57, 8 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-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).