tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride

C65H53ClF3IMoN12O11 — CID 158325821

About tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride

tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride (PubChem CID 158325821) has the molecular formula C65H53ClF3IMoN12O11 and a molecular weight of 1493.50 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride
• PubChem CID: 158325821
• Molecular Formula: C65H53ClF3IMoN12O11
• Molecular Weight: 1493.50 g/mol
• Exact Mass: 1494.17
• IUPAC Name: tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride
• SMILES: C#Cc1ccc(F)cc1.CC(C)(C)OC(=O)n1cc(C(=O)C#Cc2ccc(F)cc2)c2ccncc21.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.NC(N)=[NH2+].Nc1nc(-c2ccc(F)cc2)cc(-c2c[nH]c3cnccc23)n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].[Mo]
• InChI: InChI=1S/C21H17FN2O3.C17H12FN5.C12H13IN2O2.C8H5F.CH5N3.6CO.ClH.Mo/c1-21(2,3)27-20(26)24-13-17(16-10-11-23-12-18(16)24)19(25)9-6-14-4-7-15(22)8-5-14;18-11-3-1-10(2-4-11)14-7-15(23-17(19)22-14)13-8-21-16-9-20-6-5-12(13)16;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-2-7-3-5-8(9)6-4-7;2-1(3)4;6*1-2;;/h4-5,7-8,10-13H,1-3H3;1-9,21H,(H2,19,22,23);4-7H,1-3H3;1,3-6H;(H5,2,3,4);;;;;;;1H
• InChIKey: WMRZCNNFDYBDMZ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 382.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.50
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride?

The IUPAC name of tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride (CID 158325821) is tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride.

What is the SMILES notation for tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride?

The canonical SMILES for tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride is C#Cc1ccc(F)cc1.CC(C)(C)OC(=O)n1cc(C(=O)C#Cc2ccc(F)cc2)c2ccncc21.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.NC(N)=[NH2+].Nc1nc(-c2ccc(F)cc2)cc(-c2c[nH]c3cnccc23)n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cl-].[Mo].

What is the InChIKey of tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride?

The InChIKey is WMRZCNNFDYBDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3.C17H12FN5.C12H13IN2O2.C8H5F.CH5N3.6CO.ClH.Mo/c1-21(2,3)27-20(26)24-13-17(16-10-11-23-12-18(16)24)19(25)9-6-14-4-7-15(22)8-5-14;18-11-3-1-10(2-4-11)14-7-15(23-17(19)22-14)13-8-21-16-9-20-6-5-12(13)16;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-2-7-3-5-8(9)6-4-7;2-1(3)4;6*1-2;;/h4-5,7-8,10-13H,1-3H3;1-9,21H,(H2,19,22,23);4-7H,1-3H3;1,3-6H;(H5,2,3,4);;;;;;;1H;.

What are the key properties of tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride?

tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride has a molecular weight of 1493.50 g/mol, XLogP of 6.63, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(4-fluorophenyl)prop-2-ynoyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;diaminomethylideneazanium;1-ethynyl-4-fluorobenzene;4-(4-fluorophenyl)-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;molybdenum;chloride is sourced from PubChem (CID 158325821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).