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

C22H17F6N5O3S — CID 118008306

IUPAC(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H17F6N5O3S/c23-13-5-19(33(10-13)37(35,36)15-2-3-16(24)17(25)7-15)21(34)30-9-14-6-18(32-11-31-14)12-1-4-20(29-8-12)22(26,27)28/h1-4,6-8,11,13,19H,5,9-10H2,(H,30,34)/t13-,19+/m1/s1
InChIKeyFVEVYUOVLKEWMT-YJYMSZOUSA-N
MW545.47 g/mol
LogP3.25
Rot. Bonds6

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

(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008306) has the molecular formula C22H17F6N5O3S and a molecular weight of 545.47 g/mol. Its IUPAC name is (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008306
Molecular FormulaC22H17F6N5O3S
Molecular Weight545.47 g/mol
Exact Mass545.10
IUPAC Name(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H17F6N5O3S/c23-13-5-19(33(10-13)37(35,36)15-2-3-16(24)17(25)7-15)21(34)30-9-14-6-18(32-11-31-14)12-1-4-20(29-8-12)22(26,27)28/h1-4,6-8,11,13,19H,5,9-10H2,(H,30,34)/t13-,19+/m1/s1
InChIKeyFVEVYUOVLKEWMT-YJYMSZOUSA-N
XLogP3.25
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008306) is (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FVEVYUOVLKEWMT-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H17F6N5O3S/c23-13-5-19(33(10-13)37(35,36)15-2-3-16(24)17(25)7-15)21(34)30-9-14-6-18(32-11-31-14)12-1-4-20(29-8-12)22(26,27)28/h1-4,6-8,11,13,19H,5,9-10H2,(H,30,34)/t13-,19+/m1/s1.
What are the key properties of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).