6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C46H48F2N12O5 — CID 144881748

About 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 144881748) has the molecular formula C46H48F2N12O5 and a molecular weight of 886.96 g/mol. Its IUPAC name is 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 144881748
• Molecular Formula: C46H48F2N12O5
• Molecular Weight: 886.96 g/mol
• Exact Mass: 886.38
• IUPAC Name: 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-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(C#N)cnc65)ncc4C(=O)NC[C@@H](F)C(C)(C)O)CCO3)cc3cc(C#N)cnc32)cc1NC1CC1
• InChI: InChI=1S/C46H48F2N12O5/c1-45(2,63)37(47)23-55-43(61)31-21-51-39(59-9-7-27-11-25(17-49)19-53-41(27)59)15-33(31)58-30-8-10-65-36(14-30)35-13-28-12-26(18-50)20-54-42(28)60(35)40-16-34(57-29-5-6-29)32(22-52-40)44(62)56-24-38(48)46(3,4)64/h7,9,11-13,15-16,19-22,29-30,36-38,63-64H,5-6,8,10,14,23-24H2,1-4H3,(H,51,58)(H,52,57)(H,55,61)(H,56,62)/t30?,36?,37-,38-/m1/s1
• InChIKey: ZOQLYBXZIYODCO-JDXSMGLTSA-N
• XLogP: 5.48
• TPSA: 240.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	886.96
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 144881748) is 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-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(C#N)cnc65)ncc4C(=O)NC[C@@H](F)C(C)(C)O)CCO3)cc3cc(C#N)cnc32)cc1NC1CC1.

What is the InChIKey of 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is ZOQLYBXZIYODCO-JDXSMGLTSA-N. The full InChI is InChI=1S/C46H48F2N12O5/c1-45(2,63)37(47)23-55-43(61)31-21-51-39(59-9-7-27-11-25(17-49)19-53-41(27)59)15-33(31)58-30-8-10-65-36(14-30)35-13-28-12-26(18-50)20-54-42(28)60(35)40-16-34(57-29-5-6-29)32(22-52-40)44(62)56-24-38(48)46(3,4)64/h7,9,11-13,15-16,19-22,29-30,36-38,63-64H,5-6,8,10,14,23-24H2,1-4H3,(H,51,58)(H,52,57)(H,55,61)(H,56,62)/t30?,36?,37-,38-/m1/s1.

What are the key properties of 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 886.96 g/mol, XLogP of 5.48, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cyano-2-[4-[[2-(5-cyanopyrrolo[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-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).