(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C27H35FN4O4S — CID 165122203

IUPAC(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C27H35FN4O4S/c1-27(2,3)31-37(35,36)24-14-13-22(16-29-24)30-25(33)23-15-20(18-7-5-4-6-8-18)17-32(23)26(34)19-9-11-21(28)12-10-19/h9-14,16,18,20,23,31H,4-8,15,17H2,1-3H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyNVMLSJPJOBJYCQ-OFNKIYASSA-N
MW530.67 g/mol
LogP4.35
Rot. Bonds6

About (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 165122203) has the molecular formula C27H35FN4O4S and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID165122203
Molecular FormulaC27H35FN4O4S
Molecular Weight530.67 g/mol
Exact Mass530.24
IUPAC Name(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C27H35FN4O4S/c1-27(2,3)31-37(35,36)24-14-13-22(16-29-24)30-25(33)23-15-20(18-7-5-4-6-8-18)17-32(23)26(34)19-9-11-21(28)12-10-19/h9-14,16,18,20,23,31H,4-8,15,17H2,1-3H3,(H,30,33)/t20-,23+/m1/s1
InChIKeyNVMLSJPJOBJYCQ-OFNKIYASSA-N
XLogP4.35
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 165122203) is (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is NVMLSJPJOBJYCQ-OFNKIYASSA-N. The full InChI is InChI=1S/C27H35FN4O4S/c1-27(2,3)31-37(35,36)24-14-13-22(16-29-24)30-25(33)23-15-20(18-7-5-4-6-8-18)17-32(23)26(34)19-9-11-21(28)12-10-19/h9-14,16,18,20,23,31H,4-8,15,17H2,1-3H3,(H,30,33)/t20-,23+/m1/s1.
What are the key properties of (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[6-(tert-butylsulfamoyl)-3-pyridinyl]-4-cyclohexyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165122203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).