(Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine

C26H33F2N5 — CID 144710125

About (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine

(Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine (PubChem CID 144710125) has the molecular formula C26H33F2N5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine
• PubChem CID: 144710125
• Molecular Formula: C26H33F2N5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.27
• IUPAC Name: (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine
• SMILES: CCc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(/C(NC)=C(\C)NN)cnc23)cc1
• InChI: InChI=1S/C26H33F2N5/c1-4-18-5-7-20(8-6-18)22-16-33(15-19-9-11-26(27,28)12-10-19)23-13-21(14-31-25(22)23)24(30-3)17(2)32-29/h5-8,13-14,16,19,30,32H,4,9-12,15,29H2,1-3H3/b24-17-
• InChIKey: YTUVFNQWIDLBJZ-ULJHMMPZSA-N
• XLogP: 5.46
• TPSA: 67.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine?

The IUPAC name of (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine (CID 144710125) is (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine.

What is the SMILES notation for (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine?

The canonical SMILES for (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine is CCc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(/C(NC)=C(\C)NN)cnc23)cc1.

What is the InChIKey of (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine?

The InChIKey is YTUVFNQWIDLBJZ-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H33F2N5/c1-4-18-5-7-20(8-6-18)22-16-33(15-19-9-11-26(27,28)12-10-19)23-13-21(14-31-25(22)23)24(30-3)17(2)32-29/h5-8,13-14,16,19,30,32H,4,9-12,15,29H2,1-3H3/b24-17-.

What are the key properties of (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine?

(Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine has a molecular weight of 453.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine is sourced from PubChem (CID 144710125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).