(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C24H22F3N7O3S — CID 59543477

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cccnn2)n1
InChIInChI=1S/C24H22F3N7O3S/c1-15-11-21(34(32-15)20-7-4-10-29-31-20)33-13-16(12-18(33)22(35)30-23(14-28)8-9-23)38(36,37)19-6-3-2-5-17(19)24(25,26)27/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H,30,35)/t16-,18+/m1/s1
InChIKeyXDVZGAQYHGPJSS-AEFFLSMTSA-N
MW545.55 g/mol
LogP2.58
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543477) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543477
Molecular FormulaC24H22F3N7O3S
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cccnn2)n1
InChIInChI=1S/C24H22F3N7O3S/c1-15-11-21(34(32-15)20-7-4-10-29-31-20)33-13-16(12-18(33)22(35)30-23(14-28)8-9-23)38(36,37)19-6-3-2-5-17(19)24(25,26)27/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H,30,35)/t16-,18+/m1/s1
InChIKeyXDVZGAQYHGPJSS-AEFFLSMTSA-N
XLogP2.58
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543477) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cccnn2)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XDVZGAQYHGPJSS-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-15-11-21(34(32-15)20-7-4-10-29-31-20)33-13-16(12-18(33)22(35)30-23(14-28)8-9-23)38(36,37)19-6-3-2-5-17(19)24(25,26)27/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H,30,35)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(5-methyl-2-pyridazin-3-ylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).