bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate

C101H101Br3N22O8S2Sn — CID 165000897

About bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate

bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165000897) has the molecular formula C101H101Br3N22O8S2Sn and a molecular weight of 2173.62 g/mol. Its IUPAC name is bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165000897
• Molecular Formula: C101H101Br3N22O8S2Sn
• Molecular Weight: 2173.62 g/mol
• Exact Mass: 2170.42
• IUPAC Name: bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: Brc1cc(-c2ncn[nH]2)ccn1.CCCC[Sn](CCCC)(CCCC)c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ncn(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.Cn1cnc(-c2ccnc(Br)c2)n1.Cn1cnc(-c2ccnc(Br)c2)n1
• InChI: InChI=1S/C37H31N7O4S.C29H24N3O4S.2C8H7BrN4.C7H5BrN4.3C4H9.Sn/c1-42-25-40-35(41-42)28-18-19-38-32(20-28)33-21-30-31(37(45)48-2)22-39-36(34(30)44(33)49(46,47)29-16-10-5-11-17-29)43(23-26-12-6-3-7-13-26)24-27-14-8-4-9-15-27;1-36-29(33)26-19-30-28(27-25(26)17-18-32(27)37(34,35)24-15-9-4-10-16-24)31(20-22-11-5-2-6-12-22)21-23-13-7-3-8-14-23;2*1-13-5-11-8(12-13)6-2-3-10-7(9)4-6;8-6-3-5(1-2-9-6)7-10-4-11-12-7;3*1-3-4-2;/h3-22,25H,23-24H2,1-2H3;2-17,19H,20-21H2,1H3;2*2-5H,1H3;1-4H,(H,10,11,12);3*1,3-4H2,2H3
• InChIKey: IFVYLCOWHIOXPJ-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 348.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.62
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate (CID 165000897) is bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate is Brc1cc(-c2ncn[nH]2)ccn1.CCCC[Sn](CCCC)(CCCC)c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ncn(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.Cn1cnc(-c2ccnc(Br)c2)n1.Cn1cnc(-c2ccnc(Br)c2)n1.

What is the InChIKey of bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is IFVYLCOWHIOXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O4S.C29H24N3O4S.2C8H7BrN4.C7H5BrN4.3C4H9.Sn/c1-42-25-40-35(41-42)28-18-19-38-32(20-28)33-21-30-31(37(45)48-2)22-39-36(34(30)44(33)49(46,47)29-16-10-5-11-17-29)43(23-26-12-6-3-7-13-26)24-27-14-8-4-9-15-27;1-36-29(33)26-19-30-28(27-25(26)17-18-32(27)37(34,35)24-15-9-4-10-16-24)31(20-22-11-5-2-6-12-22)21-23-13-7-3-8-14-23;2*1-13-5-11-8(12-13)6-2-3-10-7(9)4-6;8-6-3-5(1-2-9-6)7-10-4-11-12-7;3*1-3-4-2;/h3-22,25H,23-24H2,1-2H3;2-17,19H,20-21H2,1H3;2*2-5H,1H3;1-4H,(H,10,11,12);3*1,3-4H2,2H3;.

What are the key properties of bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate?

bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2173.62 g/mol, XLogP of 20.36, 31 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-bromo-4-(1-methyl-1,2,4-triazol-3-yl)pyridine);2-bromo-4-(1H-1,2,4-triazol-5-yl)pyridine;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-tributylstannylpyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165000897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).