6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide

C21H17F2N7O — CID 118240334

About 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide

6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide (PubChem CID 118240334) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
• PubChem CID: 118240334
• Molecular Formula: C21H17F2N7O
• Molecular Weight: 421.41 g/mol
• Exact Mass: 421.15
• IUPAC Name: 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
• SMILES: NC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)NCC2
• InChI: InChI=1S/C21H17F2N7O/c22-12-3-1-2-11(6-12)9-26-20-18-16(4-5-25-18)28-21(29-20)30-17-8-13(23)7-14(19(24)31)15(17)10-27-30/h1-3,6-8,10,25H,4-5,9H2,(H2,24,31)(H,26,28,29)
• InChIKey: DIYBZSPWWXIIMU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?

The IUPAC name of 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide (CID 118240334) is 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide.

What is the SMILES notation for 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?

The canonical SMILES for 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide is NC(=O)c1cc(F)cc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)NCC2.

What is the InChIKey of 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?

The InChIKey is DIYBZSPWWXIIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c22-12-3-1-2-11(6-12)9-26-20-18-16(4-5-25-18)28-21(29-20)30-17-8-13(23)7-14(19(24)31)15(17)10-27-30/h1-3,6-8,10,25H,4-5,9H2,(H2,24,31)(H,26,28,29).

What are the key properties of 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide?

6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 118240334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).