N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C22H19F7N6O3S — CID 122514975

IUPACN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36)
InChIKeyUTXGFUIKKFJRKN-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.56
Rot. Bonds7

About N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514975) has the molecular formula C22H19F7N6O3S and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122514975
Molecular FormulaC22H19F7N6O3S
Molecular Weight580.49 g/mol
Exact Mass580.11
IUPAC NameN-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36)
InChIKeyUTXGFUIKKFJRKN-UHFFFAOYSA-N
XLogP3.56
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122514975) is N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is UTXGFUIKKFJRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36).
What are the key properties of N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).