(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide

C24H25BrF3N5O3S — CID 66771969

IUPAC(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C24H25BrF3N5O3S/c1-14-9-21(33(31-14)16-3-2-4-16)32-12-17(11-19(32)22(34)30-23(13-29)7-8-23)37(35,36)20-6-5-15(25)10-18(20)24(26,27)28/h5-6,9-10,16-17,19H,2-4,7-8,11-12H2,1H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyZUOXDTDQYUHWBH-MJGOQNOKSA-N
MW600.46 g/mol
LogP4.29
Rot. Bonds6

About (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 66771969) has the molecular formula C24H25BrF3N5O3S and a molecular weight of 600.46 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID66771969
Molecular FormulaC24H25BrF3N5O3S
Molecular Weight600.46 g/mol
Exact Mass599.08
IUPAC Name(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C24H25BrF3N5O3S/c1-14-9-21(33(31-14)16-3-2-4-16)32-12-17(11-19(32)22(34)30-23(13-29)7-8-23)37(35,36)20-6-5-15(25)10-18(20)24(26,27)28/h5-6,9-10,16-17,19H,2-4,7-8,11-12H2,1H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyZUOXDTDQYUHWBH-MJGOQNOKSA-N
XLogP4.29
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide (CID 66771969) is (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZUOXDTDQYUHWBH-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H25BrF3N5O3S/c1-14-9-21(33(31-14)16-3-2-4-16)32-12-17(11-19(32)22(34)30-23(13-29)7-8-23)37(35,36)20-6-5-15(25)10-18(20)24(26,27)28/h5-6,9-10,16-17,19H,2-4,7-8,11-12H2,1H3,(H,30,34)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 600.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66771969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).