(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C27H27F4N5O6S — CID 154827305

IUPAC(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C27H27F4N5O6S/c1-15(2)36-25(38)17(14-34(26(36)39)22-8-5-18(13-32-22)27(29,30)31)12-33-24(37)20-4-3-9-35(20)43(40,41)23-11-16-10-19(28)6-7-21(16)42-23/h5-8,10-11,13,15,17,20H,3-4,9,12,14H2,1-2H3,(H,33,37)/t17?,20-/m0/s1
InChIKeyXEWPTVYOWAINSE-OZBJMMHXSA-N
MW625.60 g/mol
LogP3.75
Rot. Bonds7

About (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 154827305) has the molecular formula C27H27F4N5O6S and a molecular weight of 625.60 g/mol. Its IUPAC name is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID154827305
Molecular FormulaC27H27F4N5O6S
Molecular Weight625.60 g/mol
Exact Mass625.16
IUPAC Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O
InChIInChI=1S/C27H27F4N5O6S/c1-15(2)36-25(38)17(14-34(26(36)39)22-8-5-18(13-32-22)27(29,30)31)12-33-24(37)20-4-3-9-35(20)43(40,41)23-11-16-10-19(28)6-7-21(16)42-23/h5-8,10-11,13,15,17,20H,3-4,9,12,14H2,1-2H3,(H,33,37)/t17?,20-/m0/s1
InChIKeyXEWPTVYOWAINSE-OZBJMMHXSA-N
XLogP3.75
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[6-[[1-Benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717343
US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045
US10626112, Example 98
CID 122696046
US10626112, Example 388
CID 91826714
US10626112, Example 331
CID 122685613

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 154827305) is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is CC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3cc(F)ccc3o2)CN(c2ccc(C(F)(F)F)cn2)C1=O.
What is the InChIKey of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is XEWPTVYOWAINSE-OZBJMMHXSA-N. The full InChI is InChI=1S/C27H27F4N5O6S/c1-15(2)36-25(38)17(14-34(26(36)39)22-8-5-18(13-32-22)27(29,30)31)12-33-24(37)20-4-3-9-35(20)43(40,41)23-11-16-10-19(28)6-7-21(16)42-23/h5-8,10-11,13,15,17,20H,3-4,9,12,14H2,1-2H3,(H,33,37)/t17?,20-/m0/s1.
What are the key properties of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 625.60 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-5-yl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154827305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).