(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C26H25F3N6O4S — CID 122685930

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1
InChIKeyHVPRDKJCAQYBSW-FQEVSTJZSA-N
MW574.59 g/mol
LogP3.84
Rot. Bonds7

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685930) has the molecular formula C26H25F3N6O4S and a molecular weight of 574.59 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685930
Molecular FormulaC26H25F3N6O4S
Molecular Weight574.59 g/mol
Exact Mass574.16
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1
InChIKeyHVPRDKJCAQYBSW-FQEVSTJZSA-N
XLogP3.84
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 122685930) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CN(C)c1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HVPRDKJCAQYBSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c1-34(2)25-32-18(13-19(33-25)17-9-10-22(30-14-17)26(27,28)29)15-31-24(36)20-7-5-11-35(20)40(37,38)23-12-16-6-3-4-8-21(16)39-23/h3-4,6,8-10,12-14,20H,5,7,11,15H2,1-2H3,(H,31,36)/t20-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(dimethylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).