6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C24H29F3N5OP — CID 154997487

About 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 154997487) has the molecular formula C24H29F3N5OP and a molecular weight of 491.50 g/mol. Its IUPAC name is 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
• PubChem CID: 154997487
• Molecular Formula: C24H29F3N5OP
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.21
• IUPAC Name: 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
• SMILES: CCNc1cc(Nc2ccc(P3CCN(C4CC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H29F3N5OP/c1-3-28-19-13-21(31-23-22(19)17(14-29-23)24(25,26)27)30-18-7-6-16(12-20(18)33-2)34-10-8-32(9-11-34)15-4-5-15/h6-7,12-15H,3-5,8-11H2,1-2H3,(H3,28,29,30,31)
• InChIKey: YRJNZTYHEROELM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 65.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

The IUPAC name of 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 154997487) is 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

What is the SMILES notation for 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

The canonical SMILES for 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is CCNc1cc(Nc2ccc(P3CCN(C4CC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

The InChIKey is YRJNZTYHEROELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N5OP/c1-3-28-19-13-21(31-23-22(19)17(14-29-23)24(25,26)27)30-18-7-6-16(12-20(18)33-2)34-10-8-32(9-11-34)15-4-5-15/h6-7,12-15H,3-5,8-11H2,1-2H3,(H3,28,29,30,31).

What are the key properties of 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 491.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-(1-cyclopropyl-1,4-azaphosphinan-4-yl)-2-methoxyphenyl]-4-N-ethyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 154997487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).