(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide

C27H27FN4O5S — CID 165122086

IUPAC(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCOC2)nc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O5S/c28-21-8-6-19(7-9-21)27(34)32-16-20(18-4-2-1-3-5-18)14-24(32)26(33)30-22-10-11-25(29-15-22)38(35,36)31-23-12-13-37-17-23/h1-11,15,20,23-24,31H,12-14,16-17H2,(H,30,33)/t20-,23-,24+/m1/s1
InChIKeyIIHIUQNPLSNLCM-HUVFLSCGSA-N
MW538.60 g/mol
LogP2.92
Rot. Bonds7

About (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide

(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 165122086) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID165122086
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCOC2)nc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O5S/c28-21-8-6-19(7-9-21)27(34)32-16-20(18-4-2-1-3-5-18)14-24(32)26(33)30-22-10-11-25(29-15-22)38(35,36)31-23-12-13-37-17-23/h1-11,15,20,23-24,31H,12-14,16-17H2,(H,30,33)/t20-,23-,24+/m1/s1
InChIKeyIIHIUQNPLSNLCM-HUVFLSCGSA-N
XLogP2.92
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide (CID 165122086) is (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCOC2)nc1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is IIHIUQNPLSNLCM-HUVFLSCGSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c28-21-8-6-19(7-9-21)27(34)32-16-20(18-4-2-1-3-5-18)14-24(32)26(33)30-22-10-11-25(29-15-22)38(35,36)31-23-12-13-37-17-23/h1-11,15,20,23-24,31H,12-14,16-17H2,(H,30,33)/t20-,23-,24+/m1/s1.
What are the key properties of (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide?
(2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-fluorobenzoyl)-N-[6-[[(3R)-oxolan-3-yl]sulfamoyl]-3-pyridinyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165122086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).