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

C23H23F4N5O4S — CID 163667736

IUPAC(2S,4R)-4-amino-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](N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F4N5O4S/c1-36-22-14(12-31(30-22)18-6-2-15(3-7-18)23(25,26)27)11-29-21(33)20-10-17(28)13-32(20)37(34,35)19-8-4-16(24)5-9-19/h2-9,12,17,20H,10-11,13,28H2,1H3,(H,29,33)/t17-,20+/m1/s1
InChIKeyIZXWYUVUSIFBOQ-XLIONFOSSA-N
MW541.53 g/mol
LogP2.45
Rot. Bonds7

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

(2S,4R)-4-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163667736) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is (2S,4R)-4-amino-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-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID163667736
Molecular FormulaC23H23F4N5O4S
Molecular Weight541.53 g/mol
Exact Mass541.14
IUPAC Name(2S,4R)-4-amino-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](N)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F4N5O4S/c1-36-22-14(12-31(30-22)18-6-2-15(3-7-18)23(25,26)27)11-29-21(33)20-10-17(28)13-32(20)37(34,35)19-8-4-16(24)5-9-19/h2-9,12,17,20H,10-11,13,28H2,1H3,(H,29,33)/t17-,20+/m1/s1
InChIKeyIZXWYUVUSIFBOQ-XLIONFOSSA-N
XLogP2.45
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US11236046, Example 137
CID 118008656
US11236046, Example 50
CID 118019654
US11236046, Example 110
CID 118019666
US11236046, Example 87
CID 118019679
US11236046, Example 153
CID 118019709
US11236046, Example 134
CID 118019748
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118019755
(2R,3S)-3-fluoro-1-(4-fluorophenylsulfonyl)-N-((3-methoxy-1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019758
US11236046, Example 135
CID 118019763
US11236046, Example 125
CID 118019796
US10766878, Example 22
CID 134203417
US10766878, Example 14
CID 134203420

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-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-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 163667736) is (2S,4R)-4-amino-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-amino-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-amino-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](N)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IZXWYUVUSIFBOQ-XLIONFOSSA-N. The full InChI is InChI=1S/C23H23F4N5O4S/c1-36-22-14(12-31(30-22)18-6-2-15(3-7-18)23(25,26)27)11-29-21(33)20-10-17(28)13-32(20)37(34,35)19-8-4-16(24)5-9-19/h2-9,12,17,20H,10-11,13,28H2,1H3,(H,29,33)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163667736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).