2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide

C39H42FN9O4 — CID 163388739

About 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide

2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide (PubChem CID 163388739) has the molecular formula C39H42FN9O4 and a molecular weight of 719.82 g/mol. Its IUPAC name is 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide.

Molecular Properties

• Compound Name: 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide
• PubChem CID: 163388739
• Molecular Formula: C39H42FN9O4
• Molecular Weight: 719.82 g/mol
• Exact Mass: 719.33
• IUPAC Name: 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide
• SMILES: C=C(C)F.Cc1oc(=O)oc1CN1CC=C(CNc2nc(NCc3ccccc3-c3nccc4cc(NC=O)ccc34)n3ncc(C(C)C)c3n2)CC1
• InChI: InChI=1S/C36H37N9O4.C3H5F/c1-22(2)30-19-41-45-33(30)42-34(38-17-24-11-14-44(15-12-24)20-31-23(3)48-36(47)49-31)43-35(45)39-18-26-6-4-5-7-28(26)32-29-9-8-27(40-21-46)16-25(29)10-13-37-32;1-3(2)4/h4-11,13,16,19,21-22H,12,14-15,17-18,20H2,1-3H3,(H,40,46)(H2,38,39,42,43);1H2,2H3
• InChIKey: RCGIFEFSKTZSJP-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 155.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide?

The IUPAC name of 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide (CID 163388739) is 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide.

What is the SMILES notation for 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide?

The canonical SMILES for 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide is C=C(C)F.Cc1oc(=O)oc1CN1CC=C(CNc2nc(NCc3ccccc3-c3nccc4cc(NC=O)ccc34)n3ncc(C(C)C)c3n2)CC1.

What is the InChIKey of 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide?

The InChIKey is RCGIFEFSKTZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N9O4.C3H5F/c1-22(2)30-19-41-45-33(30)42-34(38-17-24-11-14-44(15-12-24)20-31-23(3)48-36(47)49-31)43-35(45)39-18-26-6-4-5-7-28(26)32-29-9-8-27(40-21-46)16-25(29)10-13-37-32;1-3(2)4/h4-11,13,16,19,21-22H,12,14-15,17-18,20H2,1-3H3,(H,40,46)(H2,38,39,42,43);1H2,2H3.

What are the key properties of 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide?

2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide has a molecular weight of 719.82 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroprop-1-ene;N-[1-[2-[[[2-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]formamide is sourced from PubChem (CID 163388739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).