(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine

C35H32Cl2F2I2N6O7 — CID 158339375

IUPAC(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine
SMILESC.II.N[C@@H](Cc1ccc(F)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C17H13ClFN3O3.C9H10FNO2.C8H5ClN2O2.CH4.I2/c18-15-7-10-6-12(21-14(10)8-20-15)16(23)22-13(17(24)25)5-9-1-3-11(19)4-2-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;;1-2/h1-4,6-8,13,21H,5H2,(H,22,23)(H,24,25);1-4,8H,5,11H2,(H,12,13);1-3,11H,(H,12,13);1H4;/t13-;8-;;;/m00.../s1
InChIKeyGQYVQBVKHPPZEH-BPQSIRNFSA-N
MW1011.39 g/mol
LogP7.88
Rot. Bonds9

About (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine

(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine (PubChem CID 158339375) has the molecular formula C35H32Cl2F2I2N6O7 and a molecular weight of 1011.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine
PubChem CID158339375
Molecular FormulaC35H32Cl2F2I2N6O7
Molecular Weight1011.39 g/mol
Exact Mass1009.98
IUPAC Name(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine
SMILESC.II.N[C@@H](Cc1ccc(F)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C17H13ClFN3O3.C9H10FNO2.C8H5ClN2O2.CH4.I2/c18-15-7-10-6-12(21-14(10)8-20-15)16(23)22-13(17(24)25)5-9-1-3-11(19)4-2-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;;1-2/h1-4,6-8,13,21H,5H2,(H,22,23)(H,24,25);1-4,8H,5,11H2,(H,12,13);1-3,11H,(H,12,13);1H4;/t13-;8-;;;/m00.../s1
InChIKeyGQYVQBVKHPPZEH-BPQSIRNFSA-N
XLogP7.88
TPSA224.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.39
LogP ≤ 57.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine?
The IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine (CID 158339375) is (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine.
What is the SMILES notation for (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine?
The canonical SMILES for (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine is C.II.N[C@@H](Cc1ccc(F)cc1)C(=O)O.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.O=C(O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine?
The InChIKey is GQYVQBVKHPPZEH-BPQSIRNFSA-N. The full InChI is InChI=1S/C17H13ClFN3O3.C9H10FNO2.C8H5ClN2O2.CH4.I2/c18-15-7-10-6-12(21-14(10)8-20-15)16(23)22-13(17(24)25)5-9-1-3-11(19)4-2-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13;9-7-2-4-1-5(8(12)13)11-6(4)3-10-7;;1-2/h1-4,6-8,13,21H,5H2,(H,22,23)(H,24,25);1-4,8H,5,11H2,(H,12,13);1-3,11H,(H,12,13);1H4;/t13-;8-;;;/m00.../s1.
What are the key properties of (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine?
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine has a molecular weight of 1011.39 g/mol, XLogP of 7.88, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluorophenyl)propanoic acid;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid;methane;molecular iodine is sourced from PubChem (CID 158339375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).