1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine

C31H36F3N6OP — CID 143593593

About 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine

1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 143593593) has the molecular formula C31H36F3N6OP and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
• PubChem CID: 143593593
• Molecular Formula: C31H36F3N6OP
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
• SMILES: C=C(Nc1ccc(-c2cc(C(C)C)nc3c2c(P)nn3CCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H36F3N6OP/c1-20(2)27-19-26(28-29(37-27)40(38-30(28)42)13-5-12-39-14-16-41-17-15-39)22-8-10-24(11-9-22)35-21(3)36-25-7-4-6-23(18-25)31(32,33)34/h4,6-11,18-20,35-36H,3,5,12-17,42H2,1-2H3
• InChIKey: QHSHIZLWRQTKLL-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The IUPAC name of 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 143593593) is 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine.

What is the SMILES notation for 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The canonical SMILES for 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine is C=C(Nc1ccc(-c2cc(C(C)C)nc3c2c(P)nn3CCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The InChIKey is QHSHIZLWRQTKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N6OP/c1-20(2)27-19-26(28-29(37-27)40(38-30(28)42)13-5-12-39-14-16-41-17-15-39)22-8-10-24(11-9-22)35-21(3)36-25-7-4-6-23(18-25)31(32,33)34/h4,6-11,18-20,35-36H,3,5,12-17,42H2,1-2H3.

What are the key properties of 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 596.64 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 143593593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).