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

C45H50Cl2F2N10O5 — CID 144881750

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

6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 144881750) has the molecular formula C45H50Cl2F2N10O5 and a molecular weight of 919.86 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 144881750
• Molecular Formula: C45H50Cl2F2N10O5
• Molecular Weight: 919.86 g/mol
• Exact Mass: 918.33
• IUPAC Name: 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2c(C3CC(Nc4cc(-n5ccc6cc(Cl)cnc65)ncc4C(=O)NC[C@@H](F)C(C)(C)O)CCO3)cc3cc(Cl)cnc32)cc1NC1CCC1
• InChI: InChI=1S/C45H50Cl2F2N10O5/c1-44(2,62)36(48)22-54-42(60)30-20-50-38(58-10-8-24-12-26(46)18-52-40(24)58)16-32(30)57-29-9-11-64-35(15-29)34-14-25-13-27(47)19-53-41(25)59(34)39-17-33(56-28-6-5-7-28)31(21-51-39)43(61)55-23-37(49)45(3,4)63/h8,10,12-14,16-21,28-29,35-37,62-63H,5-7,9,11,15,22-23H2,1-4H3,(H,50,57)(H,51,56)(H,54,60)(H,55,61)/t29?,35?,36-,37-/m1/s1
• InChIKey: MTCCKGQIICCMQH-FYOVBBIQSA-N
• XLogP: 7.44
• TPSA: 193.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 144881750) is 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2c(C3CC(Nc4cc(-n5ccc6cc(Cl)cnc65)ncc4C(=O)NC[C@@H](F)C(C)(C)O)CCO3)cc3cc(Cl)cnc32)cc1NC1CCC1.

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

The InChIKey is MTCCKGQIICCMQH-FYOVBBIQSA-N. The full InChI is InChI=1S/C45H50Cl2F2N10O5/c1-44(2,62)36(48)22-54-42(60)30-20-50-38(58-10-8-24-12-26(46)18-52-40(24)58)16-32(30)57-29-9-11-64-35(15-29)34-14-25-13-27(47)19-53-41(25)59(34)39-17-33(56-28-6-5-7-28)31(21-51-39)43(61)55-23-37(49)45(3,4)63/h8,10,12-14,16-21,28-29,35-37,62-63H,5-7,9,11,15,22-23H2,1-4H3,(H,50,57)(H,51,56)(H,54,60)(H,55,61)/t29?,35?,36-,37-/m1/s1.

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

6-[5-chloro-2-[4-[[2-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 919.86 g/mol, XLogP of 7.44, 15 rotatable bonds, 6 hydrogen bond donors, and 13 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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]oxan-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).