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

C27H26F3N5O4S — CID 46945224

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)c1
InChIInChI=1S/C27H26F3N5O4S/c1-17-12-24(35(33-17)18-6-5-7-19(13-18)39-2)34-15-20(14-22(34)25(36)32-26(16-31)10-11-26)40(37,38)23-9-4-3-8-21(23)27(28,29)30/h3-9,12-13,20,22H,10-11,14-15H2,1-2H3,(H,32,36)/t20-,22+/m1/s1
InChIKeyHSEMOQSMMUHGHR-IRLDBZIGSA-N
MW573.60 g/mol
LogP3.80
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945224) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945224
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cccc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)c1
InChIInChI=1S/C27H26F3N5O4S/c1-17-12-24(35(33-17)18-6-5-7-19(13-18)39-2)34-15-20(14-22(34)25(36)32-26(16-31)10-11-26)40(37,38)23-9-4-3-8-21(23)27(28,29)30/h3-9,12-13,20,22H,10-11,14-15H2,1-2H3,(H,32,36)/t20-,22+/m1/s1
InChIKeyHSEMOQSMMUHGHR-IRLDBZIGSA-N
XLogP3.80
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945224) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is COc1cccc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)c1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HSEMOQSMMUHGHR-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-17-12-24(35(33-17)18-6-5-7-19(13-18)39-2)34-15-20(14-22(34)25(36)32-26(16-31)10-11-26)40(37,38)23-9-4-3-8-21(23)27(28,29)30/h3-9,12-13,20,22H,10-11,14-15H2,1-2H3,(H,32,36)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).