(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide

C26H20F7N5O4S — CID 122490218

IUPAC(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)N(S(=O)(=O)c2cc3cc(F)ccc3o2)C1
InChIInChI=1S/C26H20F7N5O4S/c1-25(30)7-19(38(12-25)43(40,41)21-6-13-4-16(27)2-3-20(13)42-21)23(39)35-8-14-5-18(34-11-17(14)22(28)29)15-9-36-24(37-10-15)26(31,32)33/h2-6,9-11,19,22H,7-8,12H2,1H3,(H,35,39)/t19-,25+/m0/s1
InChIKeyJUTORVZWNYVGJL-UQBPGWFLSA-N
MW631.53 g/mol
LogP5.19
Rot. Bonds7

About (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 122490218) has the molecular formula C26H20F7N5O4S and a molecular weight of 631.53 g/mol. Its IUPAC name is (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID122490218
Molecular FormulaC26H20F7N5O4S
Molecular Weight631.53 g/mol
Exact Mass631.11
IUPAC Name(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)N(S(=O)(=O)c2cc3cc(F)ccc3o2)C1
InChIInChI=1S/C26H20F7N5O4S/c1-25(30)7-19(38(12-25)43(40,41)21-6-13-4-16(27)2-3-20(13)42-21)23(39)35-8-14-5-18(34-11-17(14)22(28)29)15-9-36-24(37-10-15)26(31,32)33/h2-6,9-11,19,22H,7-8,12H2,1H3,(H,35,39)/t19-,25+/m0/s1
InChIKeyJUTORVZWNYVGJL-UQBPGWFLSA-N
XLogP5.19
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide (CID 122490218) is (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide is C[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)N(S(=O)(=O)c2cc3cc(F)ccc3o2)C1.
What is the InChIKey of (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is JUTORVZWNYVGJL-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H20F7N5O4S/c1-25(30)7-19(38(12-25)43(40,41)21-6-13-4-16(27)2-3-20(13)42-21)23(39)35-8-14-5-18(34-11-17(14)22(28)29)15-9-36-24(37-10-15)26(31,32)33/h2-6,9-11,19,22H,7-8,12H2,1H3,(H,35,39)/t19-,25+/m0/s1.
What are the key properties of (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 631.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122490218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).