4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H20F5N5O3S — CID 118008042

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(F)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H20F5N5O3S/c1-22(25)9-19(33(12-22)37(35,36)17-5-3-15(24)4-6-17)21(34)30-11-16-8-18(32-13-31-16)14-2-7-20(29-10-14)23(26,27)28/h2-8,10,13,19H,9,11-12H2,1H3,(H,30,34)
InChIKeyRMLPFNIHAZOFIL-UHFFFAOYSA-N
MW541.50 g/mol
LogP3.50
Rot. Bonds6

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008042) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008042
Molecular FormulaC23H20F5N5O3S
Molecular Weight541.50 g/mol
Exact Mass541.12
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(F)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H20F5N5O3S/c1-22(25)9-19(33(12-22)37(35,36)17-5-3-15(24)4-6-17)21(34)30-11-16-8-18(32-13-31-16)14-2-7-20(29-10-14)23(26,27)28/h2-8,10,13,19H,9,11-12H2,1H3,(H,30,34)
InChIKeyRMLPFNIHAZOFIL-UHFFFAOYSA-N
XLogP3.50
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008042) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC1(F)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RMLPFNIHAZOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-22(25)9-19(33(12-22)37(35,36)17-5-3-15(24)4-6-17)21(34)30-11-16-8-18(32-13-31-16)14-2-7-20(29-10-14)23(26,27)28/h2-8,10,13,19H,9,11-12H2,1H3,(H,30,34).
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).