(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide

C19H24ClFN8O — CID 122518641

About (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide

(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide (PubChem CID 122518641) has the molecular formula C19H24ClFN8O and a molecular weight of 434.91 g/mol. Its IUPAC name is (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide.

Molecular Properties

• Compound Name: (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide
• PubChem CID: 122518641
• Molecular Formula: C19H24ClFN8O
• Molecular Weight: 434.91 g/mol
• Exact Mass: 434.17
• IUPAC Name: (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide
• SMILES: CN(N)C(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F
• InChI: InChI=1S/C19H24ClFN8O/c1-28(22)19(30)29-5-3-2-4-12(29)8-24-18-15(21)10-26-17(27-18)14-9-25-16-13(14)6-11(20)7-23-16/h6-7,9-10,12,16,23,25H,2-5,8,22H2,1H3,(H,24,26,27)/t12-,16?/m1/s1
• InChIKey: GNIWKZJQDPTAIW-ZGTOLYCTSA-N
• XLogP: 1.69
• TPSA: 111.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.91
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide?

The IUPAC name of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide (CID 122518641) is (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide.

What is the SMILES notation for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide?

The canonical SMILES for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide is CN(N)C(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F.

What is the InChIKey of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide?

The InChIKey is GNIWKZJQDPTAIW-ZGTOLYCTSA-N. The full InChI is InChI=1S/C19H24ClFN8O/c1-28(22)19(30)29-5-3-2-4-12(29)8-24-18-15(21)10-26-17(27-18)14-9-25-16-13(14)6-11(20)7-23-16/h6-7,9-10,12,16,23,25H,2-5,8,22H2,1H3,(H,24,26,27)/t12-,16?/m1/s1.

What are the key properties of (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide?

(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide has a molecular weight of 434.91 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide is sourced from PubChem (CID 122518641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).