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

C23H21F4N5O4S — CID 123147927

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O4S/c1-36-20-13-28-18(15-11-30-22(31-12-15)23(25,26)27)9-14(20)10-29-21(33)19-3-2-8-32(19)37(34,35)17-6-4-16(24)5-7-17/h4-7,9,11-13,19H,2-3,8,10H2,1H3,(H,29,33)
InChIKeyFXUWTYVHTJGCKT-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.17
Rot. Bonds7

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

1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123147927) has the molecular formula C23H21F4N5O4S and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123147927
Molecular FormulaC23H21F4N5O4S
Molecular Weight539.51 g/mol
Exact Mass539.13
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O4S/c1-36-20-13-28-18(15-11-30-22(31-12-15)23(25,26)27)9-14(20)10-29-21(33)19-3-2-8-32(19)37(34,35)17-6-4-16(24)5-7-17/h4-7,9,11-13,19H,2-3,8,10H2,1H3,(H,29,33)
InChIKeyFXUWTYVHTJGCKT-UHFFFAOYSA-N
XLogP3.17
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-amino-4,8-dimethyl-7-oxopteridin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 145967893
US11236046, Example 145
CID 118008570
US11236046, Example 64
CID 118019646
US11236046, Example 108
CID 118019657
US11236046, Example 104
CID 118019662
US11236046, Example 109
CID 118019664
US11236046, Example 111
CID 118019677
(2S,4R)-4-fluoro-1-(4-fluorophenylsulfonyl)-N-((5-methoxy-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019745
US11236046, Example 46
CID 118019778
US11236046, Example 188
CID 118020012
US10626112, Example 407
CID 122685615
US10626112, Example 402
CID 122685789

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123147927) is 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FXUWTYVHTJGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S/c1-36-20-13-28-18(15-11-30-22(31-12-15)23(25,26)27)9-14(20)10-29-21(33)19-3-2-8-32(19)37(34,35)17-6-4-16(24)5-7-17/h4-7,9,11-13,19H,2-3,8,10H2,1H3,(H,29,33).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123147927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).