N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine

C23H25F3N6O — CID 155642144

About N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine

N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine (PubChem CID 155642144) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine
• PubChem CID: 155642144
• Molecular Formula: C23H25F3N6O
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.20
• IUPAC Name: N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine
• SMILES: [H]/N=C(C(=C\C=C)/c1cc(NCc2cccnc2OC)c2c(n1)c(C)nn2C(C)C)\C(F)(F)F
• InChI: InChI=1S/C23H25F3N6O/c1-6-8-16(21(27)23(24,25)26)17-11-18(29-12-15-9-7-10-28-22(15)33-5)20-19(30-17)14(4)31-32(20)13(2)3/h6-11,13,27H,1,12H2,2-5H3,(H,29,30)/b16-8-,27-21-
• InChIKey: OJTUUGACOKQJNT-BCMFOWKESA-N
• XLogP: 5.49
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine?

The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine (CID 155642144) is N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine.

What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine?

The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine is [H]/N=C(C(=C\C=C)/c1cc(NCc2cccnc2OC)c2c(n1)c(C)nn2C(C)C)\C(F)(F)F.

What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine?

The InChIKey is OJTUUGACOKQJNT-BCMFOWKESA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-6-8-16(21(27)23(24,25)26)17-11-18(29-12-15-9-7-10-28-22(15)33-5)20-19(30-17)14(4)31-32(20)13(2)3/h6-11,13,27H,1,12H2,2-5H3,(H,29,30)/b16-8-,27-21-.

What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine?

N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 458.49 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-yl-5-[(3E)-1,1,1-trifluoro-2-iminohexa-3,5-dien-3-yl]pyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 155642144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).