(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide

C36H34ClFN6O6S — CID 150330516

IUPAC(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
SMILESCc1c(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccn4)cc3c2)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C36H34ClFN6O6S/c1-21-26(20-40-44(21)28-11-7-10-27(37)32(28)38)36(47)43-17-15-25(22-8-3-2-4-9-22)33(43)35(46)41-24-13-14-29-23(18-24)19-30(50-29)34(45)42-51(48,49)31-12-5-6-16-39-31/h5-7,10-14,16,18-20,22,25,33H,2-4,8-9,15,17H2,1H3,(H,41,46)(H,42,45)/t25-,33-/m0/s1
InChIKeyGPOKVWLXYINOPS-JQJBXXCASA-N
MW733.22 g/mol
LogP6.28
Rot. Bonds8

About (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide

(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide (PubChem CID 150330516) has the molecular formula C36H34ClFN6O6S and a molecular weight of 733.22 g/mol. Its IUPAC name is (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
PubChem CID150330516
Molecular FormulaC36H34ClFN6O6S
Molecular Weight733.22 g/mol
Exact Mass732.19
IUPAC Name(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
SMILESCc1c(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccn4)cc3c2)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C36H34ClFN6O6S/c1-21-26(20-40-44(21)28-11-7-10-27(37)32(28)38)36(47)43-17-15-25(22-8-3-2-4-9-22)33(43)35(46)41-24-13-14-29-23(18-24)19-30(50-29)34(45)42-51(48,49)31-12-5-6-16-39-31/h5-7,10-14,16,18-20,22,25,33H,2-4,8-9,15,17H2,1H3,(H,41,46)(H,42,45)/t25-,33-/m0/s1
InChIKeyGPOKVWLXYINOPS-JQJBXXCASA-N
XLogP6.28
TPSA156.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide (CID 150330516) is (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide is Cc1c(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccn4)cc3c2)cnn1-c1cccc(Cl)c1F.
What is the InChIKey of (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is GPOKVWLXYINOPS-JQJBXXCASA-N. The full InChI is InChI=1S/C36H34ClFN6O6S/c1-21-26(20-40-44(21)28-11-7-10-27(37)32(28)38)36(47)43-17-15-25(22-8-3-2-4-9-22)33(43)35(46)41-24-13-14-29-23(18-24)19-30(50-29)34(45)42-51(48,49)31-12-5-6-16-39-31/h5-7,10-14,16,18-20,22,25,33H,2-4,8-9,15,17H2,1H3,(H,41,46)(H,42,45)/t25-,33-/m0/s1.
What are the key properties of (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 733.22 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-3-cyclohexyl-N-[2-(pyridin-2-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 150330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).