6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide

C45H53Cl2FN10O6 — CID 144881667

About 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide

6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide (PubChem CID 144881667) has the molecular formula C45H53Cl2FN10O6 and a molecular weight of 919.89 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
• PubChem CID: 144881667
• Molecular Formula: C45H53Cl2FN10O6
• Molecular Weight: 919.89 g/mol
• Exact Mass: 918.35
• IUPAC Name: 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCOC(c2cc3cc(Cl)cnc3n2-c2cc(NCC(C)(C)O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1
• InChI: InChI=1S/C45H53Cl2FN10O6/c1-43(2,61)9-10-49-41(59)31-22-50-37(57-11-7-25-13-27(46)19-52-39(25)57)18-33(31)56-29-8-12-64-35(16-29)34-15-26-14-28(47)20-53-40(26)58(34)38-17-32(55-24-44(3,4)62)30(21-51-38)42(60)54-23-36(48)45(5,6)63/h7,11,13-15,17-22,29,35-36,61-63H,8-10,12,16,23-24H2,1-6H3,(H,49,59)(H,50,56)(H,51,55)(H,54,60)/t29?,35?,36-/m1/s1
• InChIKey: VFTASRWXGSHKBE-JSYAHBPRSA-N
• XLogP: 6.71
• TPSA: 213.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide (CID 144881667) is 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCOC(c2cc3cc(Cl)cnc3n2-c2cc(NCC(C)(C)O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1.

What is the InChIKey of 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

The InChIKey is VFTASRWXGSHKBE-JSYAHBPRSA-N. The full InChI is InChI=1S/C45H53Cl2FN10O6/c1-43(2,61)9-10-49-41(59)31-22-50-37(57-11-7-25-13-27(46)19-52-39(25)57)18-33(31)56-29-8-12-64-35(16-29)34-15-26-14-28(47)20-53-40(26)58(34)38-17-32(55-24-44(3,4)62)30(21-51-38)42(60)54-23-36(48)45(5,6)63/h7,11,13-15,17-22,29,35-36,61-63H,8-10,12,16,23-24H2,1-6H3,(H,49,59)(H,50,56)(H,51,55)(H,54,60)/t29?,35?,36-/m1/s1.

What are the key properties of 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide?

6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide has a molecular weight of 919.89 g/mol, XLogP of 6.71, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[(3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 144881667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).