2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C44H48F2N14 — CID 90718883

IUPAC2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCN(CCC)C(c1ccc(F)cc1)c1nc(Nc2cc(C)n(C3CCN(C(c4ccc(F)cc4)c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)C3)n2)c2cccn2n1
InChIInChI=1S/C44H48F2N14/c1-5-20-56(21-6-2)39(30-11-15-32(45)16-12-30)43-50-42(36-10-8-23-59(36)54-43)48-38-26-29(4)60(53-38)34-19-24-57(27-34)40(31-13-17-33(46)18-14-31)44-49-41(35-9-7-22-58(35)55-44)47-37-25-28(3)51-52-37/h7-18,22-23,25-26,34,39-40H,5-6,19-21,24,27H2,1-4H3,(H,48,50,53,54)(H2,47,49,51,52,55)
InChIKeySCHXQRFMYQVCIN-UHFFFAOYSA-N
MW810.96 g/mol
LogP8.32
Rot. Bonds15

About 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 90718883) has the molecular formula C44H48F2N14 and a molecular weight of 810.96 g/mol. Its IUPAC name is 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID90718883
Molecular FormulaC44H48F2N14
Molecular Weight810.96 g/mol
Exact Mass810.42
IUPAC Name2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCN(CCC)C(c1ccc(F)cc1)c1nc(Nc2cc(C)n(C3CCN(C(c4ccc(F)cc4)c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)C3)n2)c2cccn2n1
InChIInChI=1S/C44H48F2N14/c1-5-20-56(21-6-2)39(30-11-15-32(45)16-12-30)43-50-42(36-10-8-23-59(36)54-43)48-38-26-29(4)60(53-38)34-19-24-57(27-34)40(31-13-17-33(46)18-14-31)44-49-41(35-9-7-22-58(35)55-44)47-37-25-28(3)51-52-37/h7-18,22-23,25-26,34,39-40H,5-6,19-21,24,27H2,1-4H3,(H,48,50,53,54)(H2,47,49,51,52,55)
InChIKeySCHXQRFMYQVCIN-UHFFFAOYSA-N
XLogP8.32
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 90718883) is 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCN(CCC)C(c1ccc(F)cc1)c1nc(Nc2cc(C)n(C3CCN(C(c4ccc(F)cc4)c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)C3)n2)c2cccn2n1.
What is the InChIKey of 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SCHXQRFMYQVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N14/c1-5-20-56(21-6-2)39(30-11-15-32(45)16-12-30)43-50-42(36-10-8-23-59(36)54-43)48-38-26-29(4)60(53-38)34-19-24-57(27-34)40(31-13-17-33(46)18-14-31)44-49-41(35-9-7-22-58(35)55-44)47-37-25-28(3)51-52-37/h7-18,22-23,25-26,34,39-40H,5-6,19-21,24,27H2,1-4H3,(H,48,50,53,54)(H2,47,49,51,52,55).
What are the key properties of 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 810.96 g/mol, XLogP of 8.32, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[2-[(dipropylamino)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 90718883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).