(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine

C56H71ClF6N6O4Si — CID 162263963

IUPAC(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)Cl.CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F
InChIInChI=1S/C25H28F3N3O2.C24H28ClF2NO2Si.C7H15FN2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18;1-23(2,3)31(4,5)30-16-24(18-9-7-6-8-10-18)14-17(15-28(24)22(25)29)20-13-19(26)11-12-21(20)27;1-9-7-3-4-10(2)5-6(7)8/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3;6-14H,15-16H2,1-5H3;6-7,9H,3-5H2,1-2H3/t22-,23+,25-;24-;6-,7+/m111/s1
InChIKeyZZQIAYZAVXNHMA-NEQJZWPYSA-N
MW1069.75 g/mol
LogP10.83
Rot. Bonds10

About (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine (PubChem CID 162263963) has the molecular formula C56H71ClF6N6O4Si and a molecular weight of 1069.75 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
PubChem CID162263963
Molecular FormulaC56H71ClF6N6O4Si
Molecular Weight1069.75 g/mol
Exact Mass1068.49
IUPAC Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)Cl.CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F
InChIInChI=1S/C25H28F3N3O2.C24H28ClF2NO2Si.C7H15FN2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18;1-23(2,3)31(4,5)30-16-24(18-9-7-6-8-10-18)14-17(15-28(24)22(25)29)20-13-19(26)11-12-21(20)27;1-9-7-3-4-10(2)5-6(7)8/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3;6-14H,15-16H2,1-5H3;6-7,9H,3-5H2,1-2H3/t22-,23+,25-;24-;6-,7+/m111/s1
InChIKeyZZQIAYZAVXNHMA-NEQJZWPYSA-N
XLogP10.83
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.75
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine (CID 162263963) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine is CC(C)(C)[Si](C)(C)OC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)Cl.CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F.
What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The InChIKey is ZZQIAYZAVXNHMA-NEQJZWPYSA-N. The full InChI is InChI=1S/C25H28F3N3O2.C24H28ClF2NO2Si.C7H15FN2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18;1-23(2,3)31(4,5)30-16-24(18-9-7-6-8-10-18)14-17(15-28(24)22(25)29)20-13-19(26)11-12-21(20)27;1-9-7-3-4-10(2)5-6(7)8/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3;6-14H,15-16H2,1-5H3;6-7,9H,3-5H2,1-2H3/t22-,23+,25-;24-;6-,7+/m111/s1.
What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine has a molecular weight of 1069.75 g/mol, XLogP of 10.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5-difluorophenyl)-5-phenyl-2H-pyrrole-1-carbonyl chloride;(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 162263963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).