(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C24H21F4N5O4S — CID 118019666

IUPAC(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34)/t15-,21-/m0/s1
InChIKeyDIIQAMTUZXBVMZ-BTYIYWSLSA-N
MW551.52 g/mol
LogP3.26
Rot. Bonds7

About (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019666) has the molecular formula C24H21F4N5O4S and a molecular weight of 551.52 g/mol. Its IUPAC name is (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019666
Molecular FormulaC24H21F4N5O4S
Molecular Weight551.52 g/mol
Exact Mass551.13
IUPAC Name(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34)/t15-,21-/m0/s1
InChIKeyDIIQAMTUZXBVMZ-BTYIYWSLSA-N
XLogP3.26
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019666) is (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](C#N)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DIIQAMTUZXBVMZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H21F4N5O4S/c1-37-23-16(14-32(31-23)19-6-2-17(3-7-19)24(26,27)28)12-30-22(34)21-10-15(11-29)13-33(21)38(35,36)20-8-4-18(25)5-9-20/h2-9,14-15,21H,10,12-13H2,1H3,(H,30,34)/t15-,21-/m0/s1.
What are the key properties of (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).