(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C29H33F6N3O5S — CID 129010867

IUPAC(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
InChIInChI=1S/C29H33F6N3O5S/c1-18(2)38-14-12-19(17-38)23-16-27(29(33,34)35,36-25(39)24(23)26(40)37-44(41,42)22-10-11-22)20-6-8-21(9-7-20)43-15-5-3-4-13-28(30,31)32/h6-9,12,14,17-18,22H,3-5,10-11,13,15-16H2,1-2H3,(H,36,39)(H,37,40)/t27-/m0/s1
InChIKeyRFNZRFDWUNDTQN-MHZLTWQESA-N
MW649.65 g/mol
LogP5.91
Rot. Bonds12

About (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 129010867) has the molecular formula C29H33F6N3O5S and a molecular weight of 649.65 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID129010867
Molecular FormulaC29H33F6N3O5S
Molecular Weight649.65 g/mol
Exact Mass649.20
IUPAC Name(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1
InChIInChI=1S/C29H33F6N3O5S/c1-18(2)38-14-12-19(17-38)23-16-27(29(33,34)35,36-25(39)24(23)26(40)37-44(41,42)22-10-11-22)20-6-8-21(9-7-20)43-15-5-3-4-13-28(30,31)32/h6-9,12,14,17-18,22H,3-5,10-11,13,15-16H2,1-2H3,(H,36,39)(H,37,40)/t27-/m0/s1
InChIKeyRFNZRFDWUNDTQN-MHZLTWQESA-N
XLogP5.91
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 129010867) is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c1.
What is the InChIKey of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is RFNZRFDWUNDTQN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33F6N3O5S/c1-18(2)38-14-12-19(17-38)23-16-27(29(33,34)35,36-25(39)24(23)26(40)37-44(41,42)22-10-11-22)20-6-8-21(9-7-20)43-15-5-3-4-13-28(30,31)32/h6-9,12,14,17-18,22H,3-5,10-11,13,15-16H2,1-2H3,(H,36,39)(H,37,40)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 649.65 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-2-[4-(6,6,6-trifluorohexoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 129010867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).