N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H19F3N8O — CID 170657264

IUPACN-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(C)CC2(F)F)nn2cc(F)c(-c3cnc4nccn4c3)c12
InChIInChI=1S/C19H19F3N8O/c1-28-5-3-13(19(21,22)10-28)25-17-26-16(31-2)15-14(12(20)9-30(15)27-17)11-7-24-18-23-4-6-29(18)8-11/h4,6-9,13H,3,5,10H2,1-2H3,(H,25,27)
InChIKeyIBPNLOFLWRRFTD-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.34
Rot. Bonds4

About N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170657264) has the molecular formula C19H19F3N8O and a molecular weight of 432.41 g/mol. Its IUPAC name is N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170657264
Molecular FormulaC19H19F3N8O
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC NameN-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(C)CC2(F)F)nn2cc(F)c(-c3cnc4nccn4c3)c12
InChIInChI=1S/C19H19F3N8O/c1-28-5-3-13(19(21,22)10-28)25-17-26-16(31-2)15-14(12(20)9-30(15)27-17)11-7-24-18-23-4-6-29(18)8-11/h4,6-9,13H,3,5,10H2,1-2H3,(H,25,27)
InChIKeyIBPNLOFLWRRFTD-UHFFFAOYSA-N
XLogP2.34
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170657264) is N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(C)CC2(F)F)nn2cc(F)c(-c3cnc4nccn4c3)c12.
What is the InChIKey of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IBPNLOFLWRRFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O/c1-28-5-3-13(19(21,22)10-28)25-17-26-16(31-2)15-14(12(20)9-30(15)27-17)11-7-24-18-23-4-6-29(18)8-11/h4,6-9,13H,3,5,10H2,1-2H3,(H,25,27).
What are the key properties of N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 432.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170657264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).