(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

C43H63F2N5O5 — CID 174050330

About (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (PubChem CID 174050330) has the molecular formula C43H63F2N5O5 and a molecular weight of 768.00 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.

Molecular Properties

• Compound Name: (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
• PubChem CID: 174050330
• Molecular Formula: C43H63F2N5O5
• Molecular Weight: 768.00 g/mol
• Exact Mass: 767.48
• IUPAC Name: (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
• SMILES: CCCCCCCCCCCCCCCCCCOC(C[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)[C@@H](C)OCc1ccc(F)c(F)c1
• InChI: InChI=1S/C43H63F2N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-51-36(31(2)52-28-32-21-22-33(44)34(45)26-32)27-37-39-40(55-42(3,4)54-39)43(29-46,53-37)38-24-23-35-41(47)48-30-49-50(35)38/h21-24,26,30-31,36-37,39-40H,5-20,25,27-28H2,1-4H3,(H2,47,48,49)/t31-,36?,37-,39-,40-,43+/m1/s1
• InChIKey: AWJQFGMWHXVPIL-FHUCCMALSA-N
• XLogP: 9.87
• TPSA: 126.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.00
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?

The IUPAC name of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (CID 174050330) is (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.

What is the SMILES notation for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?

The canonical SMILES for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is CCCCCCCCCCCCCCCCCCOC(C[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)[C@@H](C)OCc1ccc(F)c(F)c1.

What is the InChIKey of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?

The InChIKey is AWJQFGMWHXVPIL-FHUCCMALSA-N. The full InChI is InChI=1S/C43H63F2N5O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-51-36(31(2)52-28-32-21-22-33(44)34(45)26-32)27-37-39-40(55-42(3,4)54-39)43(29-46,53-37)38-24-23-35-41(47)48-30-49-50(35)38/h21-24,26,30-31,36-37,39-40H,5-20,25,27-28H2,1-4H3,(H2,47,48,49)/t31-,36?,37-,39-,40-,43+/m1/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?

(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile has a molecular weight of 768.00 g/mol, XLogP of 9.87, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[(3R)-3-[(3,4-difluorophenyl)methoxy]-2-octadecoxybutyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is sourced from PubChem (CID 174050330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).