(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide

C44H47Cl2F2I6N8O7- — CID 161416537

IUPAC(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESI.II.I[I-]I.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H22ClFN4O3.C14H19FN2O2.C8H5ClN2O2.I3.I2.HI/c23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28;15-11-3-1-10(2-4-11)9-13(16)14(19)17-7-5-12(18)6-8-17;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;1-3-2;1-2;/h1-4,10-12,16,18,26,29H,5-9H2,(H,27,30);1-4,12-13,18H,5-9,16H2;1-3,11H,(H,12,13);;;1H/q;;;-1;;/t18-;13-;;;;/m00..../s1
InChIKeyZUYKRJXRZYOIPP-GTCSJFPKSA-N
MW1670.24 g/mol
LogP6.44
Rot. Bonds9

About (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide

(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide (PubChem CID 161416537) has the molecular formula C44H47Cl2F2I6N8O7- and a molecular weight of 1670.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
PubChem CID161416537
Molecular FormulaC44H47Cl2F2I6N8O7-
Molecular Weight1670.24 g/mol
Exact Mass1668.72
IUPAC Name(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESI.II.I[I-]I.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H22ClFN4O3.C14H19FN2O2.C8H5ClN2O2.I3.I2.HI/c23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28;15-11-3-1-10(2-4-11)9-13(16)14(19)17-7-5-12(18)6-8-17;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;1-3-2;1-2;/h1-4,10-12,16,18,26,29H,5-9H2,(H,27,30);1-4,12-13,18H,5-9,16H2;1-3,11H,(H,12,13);;;1H/q;;;-1;;/t18-;13-;;;;/m00..../s1
InChIKeyZUYKRJXRZYOIPP-GTCSJFPKSA-N
XLogP6.44
TPSA230.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.24
LogP ≤ 56.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide (CID 161416537) is (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide is I.II.I[I-]I.N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The InChIKey is ZUYKRJXRZYOIPP-GTCSJFPKSA-N. The full InChI is InChI=1S/C22H22ClFN4O3.C14H19FN2O2.C8H5ClN2O2.I3.I2.HI/c23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28;15-11-3-1-10(2-4-11)9-13(16)14(19)17-7-5-12(18)6-8-17;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;1-3-2;1-2;/h1-4,10-12,16,18,26,29H,5-9H2,(H,27,30);1-4,12-13,18H,5-9,16H2;1-3,11H,(H,12,13);;;1H/q;;;-1;;/t18-;13-;;;;/m00..../s1.
What are the key properties of (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide?
(2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide has a molecular weight of 1670.24 g/mol, XLogP of 6.44, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 161416537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).