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

C66H66BrF6N15O4 — CID 165007407

About 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

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 (PubChem CID 165007407) has the molecular formula C66H66BrF6N15O4 and a molecular weight of 1327.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165007407
• Molecular Formula: C66H66BrF6N15O4
• Molecular Weight: 1327.25 g/mol
• Exact Mass: 1325.45
• IUPAC Name: 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
• SMILES: CC(C)(C#N)c1cncc(Br)c1.CC(C)(C(N)=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.[C-]#[N+]C(C)(C)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
• InChI: InChI=1S/C22H23F2N5O2.C22H21F2N5O.C13H13F2N3O.C9H9BrN2/c1-21(2,20(25)31)16-10-17(13-26-12-16)29-6-3-14-9-15(11-27-18(14)29)19(30)28-7-4-22(23,24)5-8-28;1-21(2,25-3)17-11-18(14-26-13-17)29-7-4-15-10-16(12-27-19(15)29)20(30)28-8-5-22(23,24)6-9-28;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;1-9(2,6-11)7-3-8(10)5-12-4-7/h3,6,9-13H,4-5,7-8H2,1-2H3,(H2,25,31);4,7,10-14H,5-6,8-9H2,1-2H3;1,4,7-8H,2-3,5-6H2,(H,16,17);3-5H,1-2H3
• InChIKey: JEDMLODYBAMZHK-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 235.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.25
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C#N)c1cncc(Br)c1.CC(C)(C(N)=O)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.O=C(c1cnc2[nH]ccc2c1)N1CCC(F)(F)CC1.[C-]#[N+]C(C)(C)c1cncc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.

What is the InChIKey of 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?

The InChIKey is JEDMLODYBAMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2.C22H21F2N5O.C13H13F2N3O.C9H9BrN2/c1-21(2,20(25)31)16-10-17(13-26-12-16)29-6-3-14-9-15(11-27-18(14)29)19(30)28-7-4-22(23,24)5-8-28;1-21(2,25-3)17-11-18(14-26-13-17)29-7-4-15-10-16(12-27-19(15)29)20(30)28-8-5-22(23,24)6-9-28;14-13(15)2-5-18(6-3-13)12(19)10-7-9-1-4-16-11(9)17-8-10;1-9(2,6-11)7-3-8(10)5-12-4-7/h3,6,9-13H,4-5,7-8H2,1-2H3,(H2,25,31);4,7,10-14H,5-6,8-9H2,1-2H3;1,4,7-8H,2-3,5-6H2,(H,16,17);3-5H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1327.25 g/mol, XLogP of 12.58, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165007407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).