(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C25H21F3N4O4S — CID 122685632

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/c26-25(27,28)18-7-8-19(30-15-18)20-12-16(9-10-29-20)14-31-24(33)21-5-3-11-32(21)37(34,35)23-13-17-4-1-2-6-22(17)36-23/h1-2,4,6-10,12-13,15,21H,3,5,11,14H2,(H,31,33)/t21-/m0/s1
InChIKeyOTCVMSAUDGBIDE-NRFANRHFSA-N
MW530.53 g/mol
LogP4.38
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685632) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685632
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/c26-25(27,28)18-7-8-19(30-15-18)20-12-16(9-10-29-20)14-31-24(33)21-5-3-11-32(21)37(34,35)23-13-17-4-1-2-6-22(17)36-23/h1-2,4,6-10,12-13,15,21H,3,5,11,14H2,(H,31,33)/t21-/m0/s1
InChIKeyOTCVMSAUDGBIDE-NRFANRHFSA-N
XLogP4.38
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685632) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OTCVMSAUDGBIDE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c26-25(27,28)18-7-8-19(30-15-18)20-12-16(9-10-29-20)14-31-24(33)21-5-3-11-32(21)37(34,35)23-13-17-4-1-2-6-22(17)36-23/h1-2,4,6-10,12-13,15,21H,3,5,11,14H2,(H,31,33)/t21-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).