4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C28H31FN10O2 — CID 144881665

About 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 144881665) has the molecular formula C28H31FN10O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 144881665
• Molecular Formula: C28H31FN10O2
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.26
• IUPAC Name: 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CCN(N)/C(=N\N)c1ccc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NCC(F)C(C)(C)O)cc1
• InChI: InChI=1S/C28H31FN10O2/c1-4-39(32)26(37-31)18-5-7-20(8-6-18)36-22-12-24(38-10-9-19-11-17(13-30)14-34-25(19)38)33-15-21(22)27(40)35-16-23(29)28(2,3)41/h5-12,14-15,23,41H,4,16,31-32H2,1-3H3,(H,33,36)(H,35,40)/b37-26-
• InChIKey: QWDPWAHWPURRDP-UOZKZNBHSA-N
• XLogP: 2.69
• TPSA: 183.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 144881665) is 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CCN(N)/C(=N\N)c1ccc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NCC(F)C(C)(C)O)cc1.

What is the InChIKey of 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The InChIKey is QWDPWAHWPURRDP-UOZKZNBHSA-N. The full InChI is InChI=1S/C28H31FN10O2/c1-4-39(32)26(37-31)18-5-7-20(8-6-18)36-22-12-24(38-10-9-19-11-17(13-30)14-34-25(19)38)33-15-21(22)27(40)35-16-23(29)28(2,3)41/h5-12,14-15,23,41H,4,16,31-32H2,1-3H3,(H,33,36)(H,35,40)/b37-26-.

What are the key properties of 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-N-amino-N-ethylcarbamohydrazonoyl]anilino]-6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 144881665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).