(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C21H20F4N6O4S — CID 134474804

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N6O4S/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32)/t17-/m0/s1
InChIKeyIYYILGCZVFOHBB-KRWDZBQOSA-N
MW528.49 g/mol
LogP2.30
Rot. Bonds7

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134474804) has the molecular formula C21H20F4N6O4S and a molecular weight of 528.49 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID134474804
Molecular FormulaC21H20F4N6O4S
Molecular Weight528.49 g/mol
Exact Mass528.12
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20F4N6O4S/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32)/t17-/m0/s1
InChIKeyIYYILGCZVFOHBB-KRWDZBQOSA-N
XLogP2.30
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 134474804) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IYYILGCZVFOHBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F4N6O4S/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 528.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134474804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).