(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H22F3N5O4S — CID 122685853

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccnc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C24H22F3N5O4S/c1-31-19(13-21(30-31)24(25,26)27)15-8-9-28-17(11-15)14-29-23(33)18-6-4-10-32(18)37(34,35)22-12-16-5-2-3-7-20(16)36-22/h2-3,5,7-9,11-13,18H,4,6,10,14H2,1H3,(H,29,33)/t18-/m0/s1
InChIKeyZXMRRJATWASOTD-SFHVURJKSA-N
MW533.53 g/mol
LogP3.72
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685853) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685853
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccnc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C24H22F3N5O4S/c1-31-19(13-21(30-31)24(25,26)27)15-8-9-28-17(11-15)14-29-23(33)18-6-4-10-32(18)37(34,35)22-12-16-5-2-3-7-20(16)36-22/h2-3,5,7-9,11-13,18H,4,6,10,14H2,1H3,(H,29,33)/t18-/m0/s1
InChIKeyZXMRRJATWASOTD-SFHVURJKSA-N
XLogP3.72
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685853) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cn1nc(C(F)(F)F)cc1-c1ccnc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZXMRRJATWASOTD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-31-19(13-21(30-31)24(25,26)27)15-8-9-28-17(11-15)14-29-23(33)18-6-4-10-32(18)37(34,35)22-12-16-5-2-3-7-20(16)36-22/h2-3,5,7-9,11-13,18H,4,6,10,14H2,1H3,(H,29,33)/t18-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).