2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H23F3N8 — CID 126499714

IUPAC2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H23F3N8/c1-32-9-11-33(12-10-32)14-15-6-8-34-20(15)23(29-17-5-7-27-13-16(17)24)30-22(31-34)19-4-2-3-18(28-19)21(25)26/h2-8,13,21H,9-12,14H2,1H3,(H,27,29,30,31)
InChIKeyNXFOACUBQWRDMW-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.75
Rot. Bonds6

About 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126499714) has the molecular formula C23H23F3N8 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126499714
Molecular FormulaC23H23F3N8
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H23F3N8/c1-32-9-11-33(12-10-32)14-15-6-8-34-20(15)23(29-17-5-7-27-13-16(17)24)30-22(31-34)19-4-2-3-18(28-19)21(25)26/h2-8,13,21H,9-12,14H2,1H3,(H,27,29,30,31)
InChIKeyNXFOACUBQWRDMW-UHFFFAOYSA-N
XLogP3.75
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126499714) is 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NXFOACUBQWRDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8/c1-32-9-11-33(12-10-32)14-15-6-8-34-20(15)23(29-17-5-7-27-13-16(17)24)30-22(31-34)19-4-2-3-18(28-19)21(25)26/h2-8,13,21H,9-12,14H2,1H3,(H,27,29,30,31).
What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 468.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-pyridinyl]-N-(3-fluoro-4-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126499714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).