(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C31H37ClF3N7O7S — CID 139389468

IUPAC(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)CC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C31H37ClF3N7O7S/c1-29(2)15-19(17-41(29)28(45)46)5-4-13-36-22-6-3-7-25(37-22)50(47,48)40-27(44)21-8-9-23(38-26(21)32)42-14-10-24(39-42)49-18-20(43)16-30(11-12-30)31(33,34)35/h3,6-10,14,19-20,43H,4-5,11-13,15-18H2,1-2H3,(H,36,37)(H,40,44)(H,45,46)/t19-,20?/m0/s1
InChIKeyHMNFHPFJUIDQHK-XJDOXCRVSA-N
MW744.19 g/mol
LogP4.88
Rot. Bonds14

About (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389468) has the molecular formula C31H37ClF3N7O7S and a molecular weight of 744.19 g/mol. Its IUPAC name is (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139389468
Molecular FormulaC31H37ClF3N7O7S
Molecular Weight744.19 g/mol
Exact Mass743.21
IUPAC Name(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)CC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O
InChIInChI=1S/C31H37ClF3N7O7S/c1-29(2)15-19(17-41(29)28(45)46)5-4-13-36-22-6-3-7-25(37-22)50(47,48)40-27(44)21-8-9-23(38-26(21)32)42-14-10-24(39-42)49-18-20(43)16-30(11-12-30)31(33,34)35/h3,6-10,14,19-20,43H,4-5,11-13,15-18H2,1-2H3,(H,36,37)(H,40,44)(H,45,46)/t19-,20?/m0/s1
InChIKeyHMNFHPFJUIDQHK-XJDOXCRVSA-N
XLogP4.88
TPSA188.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.19
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389468) is (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(O)CC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1C(=O)O.
What is the InChIKey of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is HMNFHPFJUIDQHK-XJDOXCRVSA-N. The full InChI is InChI=1S/C31H37ClF3N7O7S/c1-29(2)15-19(17-41(29)28(45)46)5-4-13-36-22-6-3-7-25(37-22)50(47,48)40-27(44)21-8-9-23(38-26(21)32)42-14-10-24(39-42)49-18-20(43)16-30(11-12-30)31(33,34)35/h3,6-10,14,19-20,43H,4-5,11-13,15-18H2,1-2H3,(H,36,37)(H,40,44)(H,45,46)/t19-,20?/m0/s1.
What are the key properties of (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 744.19 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).