5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)

C77H82BrClF6I2N12O9S3 — CID 165061382

IUPAC5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)
SMILESBrc1ccc(I)nc1.C#CC(C)(C)Cl.C#CC(C)(C)S(C)(=O)=O.C#CC(C)(C)S(C)(=O)=O.CC(C)(C#Cc1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)S(C)(=O)=O.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.O=C(c1cnc2c(ccn2-c2ccc(I)nc2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H24F2N4O3S.C18H15F2IN4O.C13H13F2N3O.2C6H10O2S.C5H3BrIN.C5H7Cl/c1-23(2,34(3,32)33)8-6-19-4-5-20(16-27-19)30-11-7-17-14-18(15-28-21(17)30)22(31)29-12-9-24(25,26)10-13-29;19-18(20)4-7-24(8-5-18)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(21)22-11-14;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;2*1-5-6(2,3)9(4,7)8;6-4-1-2-5(7)8-3-4;1-4-5(2,3)6/h4-5,7,11,14-16H,9-10,12-13H2,1-3H3;1-3,6,9-11H,4-5,7-8H2;1,4,7-8H,2-3,5-6H2,(H,16,17);2*1H,2-4H3;1-3H;1H,2-3H3
InChIKeyRGMZNHJPGBFDBN-UHFFFAOYSA-N
MW1898.93 g/mol
LogP14.77
Rot. Bonds8

About 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)

5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) (PubChem CID 165061382) has the molecular formula C77H82BrClF6I2N12O9S3 and a molecular weight of 1898.93 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne).

Molecular Properties

Compound Name5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)
PubChem CID165061382
Molecular FormulaC77H82BrClF6I2N12O9S3
Molecular Weight1898.93 g/mol
Exact Mass1896.24
IUPAC Name5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)
SMILESBrc1ccc(I)nc1.C#CC(C)(C)Cl.C#CC(C)(C)S(C)(=O)=O.C#CC(C)(C)S(C)(=O)=O.CC(C)(C#Cc1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)S(C)(=O)=O.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.O=C(c1cnc2c(ccn2-c2ccc(I)nc2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C24H24F2N4O3S.C18H15F2IN4O.C13H13F2N3O.2C6H10O2S.C5H3BrIN.C5H7Cl/c1-23(2,34(3,32)33)8-6-19-4-5-20(16-27-19)30-11-7-17-14-18(15-28-21(17)30)22(31)29-12-9-24(25,26)10-13-29;19-18(20)4-7-24(8-5-18)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(21)22-11-14;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;2*1-5-6(2,3)9(4,7)8;6-4-1-2-5(7)8-3-4;1-4-5(2,3)6/h4-5,7,11,14-16H,9-10,12-13H2,1-3H3;1-3,6,9-11H,4-5,7-8H2;1,4,7-8H,2-3,5-6H2,(H,16,17);2*1H,2-4H3;1-3H;1H,2-3H3
InChIKeyRGMZNHJPGBFDBN-UHFFFAOYSA-N
XLogP14.77
TPSA266.34 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.93
LogP ≤ 514.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-3-pyridinyl)-2-methylpropanenitrile;2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-2-methylpropanamide;(4,4-difluoropiperidin-1-yl)-[1-[5-(2-isocyanopropan-2-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 165007407
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride
CID 167710427

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)?
The IUPAC name of 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) (CID 165061382) is 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne).
What is the SMILES notation for 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)?
The canonical SMILES for 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) is Brc1ccc(I)nc1.C#CC(C)(C)Cl.C#CC(C)(C)S(C)(=O)=O.C#CC(C)(C)S(C)(=O)=O.CC(C)(C#Cc1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1)S(C)(=O)=O.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.O=C(c1cnc2c(ccn2-c2ccc(I)nc2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)?
The InChIKey is RGMZNHJPGBFDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S.C18H15F2IN4O.C13H13F2N3O.2C6H10O2S.C5H3BrIN.C5H7Cl/c1-23(2,34(3,32)33)8-6-19-4-5-20(16-27-19)30-11-7-17-14-18(15-28-21(17)30)22(31)29-12-9-24(25,26)10-13-29;19-18(20)4-7-24(8-5-18)17(26)13-9-12-3-6-25(16(12)23-10-13)14-1-2-15(21)22-11-14;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;2*1-5-6(2,3)9(4,7)8;6-4-1-2-5(7)8-3-4;1-4-5(2,3)6/h4-5,7,11,14-16H,9-10,12-13H2,1-3H3;1-3,6,9-11H,4-5,7-8H2;1,4,7-8H,2-3,5-6H2,(H,16,17);2*1H,2-4H3;1-3H;1H,2-3H3.
What are the key properties of 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne)?
5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) has a molecular weight of 1898.93 g/mol, XLogP of 14.77, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodopyridine;3-chloro-3-methylbut-1-yne;(4,4-difluoropiperidin-1-yl)-[1-(6-iodo-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-[1-[6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;bis(3-methyl-3-methylsulfonylbut-1-yne) is sourced from PubChem (CID 165061382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).