5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H19F2N5O2 — CID 142392299

IUPAC5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(OC)c(F)c(C#Cc2cc(C3CCNC3)n3ncnc(N)c23)c1F
InChIInChI=1S/C20H19F2N5O2/c1-28-15-8-16(29-2)18(22)13(17(15)21)4-3-11-7-14(12-5-6-24-9-12)27-19(11)20(23)25-10-26-27/h7-8,10,12,24H,5-6,9H2,1-2H3,(H2,23,25,26)
InChIKeyJYPZJFZGZYUBKH-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.08
Rot. Bonds3

About 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 142392299) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID142392299
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cc(OC)c(F)c(C#Cc2cc(C3CCNC3)n3ncnc(N)c23)c1F
InChIInChI=1S/C20H19F2N5O2/c1-28-15-8-16(29-2)18(22)13(17(15)21)4-3-11-7-14(12-5-6-24-9-12)27-19(11)20(23)25-10-26-27/h7-8,10,12,24H,5-6,9H2,1-2H3,(H2,23,25,26)
InChIKeyJYPZJFZGZYUBKH-UHFFFAOYSA-N
XLogP2.08
TPSA86.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 3229974
CID 3229974
CID 168287329
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CID 168296878
CID 168296878
CID 71187384
CID 71187384
CID 73054235
CID 73054235
CID 73054236
CID 73054236
CID 73054238
CID 73054238
CID 73054515
CID 73054515
CID 73054517
CID 73054517
CID 73056237
CID 73056237
CID 73056238
CID 73056238
CID 73056240
CID 73056240

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 142392299) is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cc(OC)c(F)c(C#Cc2cc(C3CCNC3)n3ncnc(N)c23)c1F.
What is the InChIKey of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JYPZJFZGZYUBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-28-15-8-16(29-2)18(22)13(17(15)21)4-3-11-7-14(12-5-6-24-9-12)27-19(11)20(23)25-10-26-27/h7-8,10,12,24H,5-6,9H2,1-2H3,(H2,23,25,26).
What are the key properties of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 399.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-pyrrolidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 142392299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).