4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine

C62H69BrF4N12O4 — CID 157466584

About 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine

4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine (PubChem CID 157466584) has the molecular formula C62H69BrF4N12O4 and a molecular weight of 1202.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine
• PubChem CID: 157466584
• Molecular Formula: C62H69BrF4N12O4
• Molecular Weight: 1202.21 g/mol
• Exact Mass: 1200.47
• IUPAC Name: 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine
• SMILES: CCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2cnn(C(F)F)c2)c2c(n1)C(C)=NC2C(C)C.CCOc1ncccc1-c1cc(NCc2ccc(OC)cc2)c2c(n1)C(C)=NC2C(C)C.FC(F)n1cc(CBr)cn1
• InChI: InChI=1S/C31H34F2N6O2.C26H30N4O2.C5H5BrF2N2/c1-6-41-30-24(8-7-13-34-30)25-14-26(27-28(19(2)3)36-20(4)29(27)37-25)38(16-21-9-11-23(40-5)12-10-21)17-22-15-35-39(18-22)31(32)33;1-6-32-26-20(8-7-13-27-26)21-14-22(28-15-18-9-11-19(31-5)12-10-18)23-24(16(2)3)29-17(4)25(23)30-21;6-1-4-2-9-10(3-4)5(7)8/h7-15,18-19,28,31H,6,16-17H2,1-5H3;7-14,16,24H,6,15H2,1-5H3,(H,28,30);2-3,5H,1H2
• InChIKey: BUNZTSSOFYSIJY-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 164.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.21
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine?

The IUPAC name of 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine (CID 157466584) is 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine.

What is the SMILES notation for 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine?

The canonical SMILES for 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine is CCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2cnn(C(F)F)c2)c2c(n1)C(C)=NC2C(C)C.CCOc1ncccc1-c1cc(NCc2ccc(OC)cc2)c2c(n1)C(C)=NC2C(C)C.FC(F)n1cc(CBr)cn1.

What is the InChIKey of 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine?

The InChIKey is BUNZTSSOFYSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2.C26H30N4O2.C5H5BrF2N2/c1-6-41-30-24(8-7-13-34-30)25-14-26(27-28(19(2)3)36-20(4)29(27)37-25)38(16-21-9-11-23(40-5)12-10-21)17-22-15-35-39(18-22)31(32)33;1-6-32-26-20(8-7-13-27-26)21-14-22(28-15-18-9-11-19(31-5)12-10-18)23-24(16(2)3)29-17(4)25(23)30-21;6-1-4-2-9-10(3-4)5(7)8/h7-15,18-19,28,31H,6,16-17H2,1-5H3;7-14,16,24H,6,15H2,1-5H3,(H,28,30);2-3,5H,1H2.

What are the key properties of 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine?

4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine has a molecular weight of 1202.21 g/mol, XLogP of 14.72, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-1-(difluoromethyl)pyrazole;N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine;2-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-7-methyl-5-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 157466584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).