acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate

C20H24FN7O2 — CID 143606516

IUPACacetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
SMILESC#C.COC=O.F[C@@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C16H18FN7.C2H4O2.C2H2/c17-11-5-7-23(9-11)16-19-15(13-2-1-6-24(13)22-16)18-14-8-12(20-21-14)10-3-4-10;1-4-2-3;1-2/h1-2,6,8,10-11H,3-5,7,9H2,(H2,18,19,20,21,22);2H,1H3;1-2H/t11-;;/m1../s1
InChIKeyJVZCNMGCCILLKD-NVJADKKVSA-N
MW413.46 g/mol
LogP2.66
Rot. Bonds5

About acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate

acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate (PubChem CID 143606516) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate.

Molecular Properties

Compound Nameacetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
PubChem CID143606516
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Nameacetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
SMILESC#C.COC=O.F[C@@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C16H18FN7.C2H4O2.C2H2/c17-11-5-7-23(9-11)16-19-15(13-2-1-6-24(13)22-16)18-14-8-12(20-21-14)10-3-4-10;1-4-2-3;1-2/h1-2,6,8,10-11H,3-5,7,9H2,(H2,18,19,20,21,22);2H,1H3;1-2H/t11-;;/m1../s1
InChIKeyJVZCNMGCCILLKD-NVJADKKVSA-N
XLogP2.66
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-(2,3-dihydro-1,3-thiazol-2-yl)formamide;ethene
CID 143606397
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-(3-methyl-1,2-thiazol-5-yl)formamide
CID 143606496
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-methylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 78030389
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(3R)-1-methylpiperidin-3-yl]formamide
CID 143606497
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl benzoate;formamide
CID 143606616
2-(4-aminopiperidin-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 68840389
5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methyl-2-oxa-5-azabicyclo[2.2.0]hexan-3-one
CID 89150058
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperidin-4-yl]-3-piperidin-1-ylpropanamide
CID 68841525
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 143606522
[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
CID 71137948
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde
CID 123341732

Frequently Asked Questions

What is the IUPAC name of acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate?
The IUPAC name of acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate (CID 143606516) is acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate.
What is the SMILES notation for acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate?
The canonical SMILES for acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate is C#C.COC=O.F[C@@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1.
What is the InChIKey of acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate?
The InChIKey is JVZCNMGCCILLKD-NVJADKKVSA-N. The full InChI is InChI=1S/C16H18FN7.C2H4O2.C2H2/c17-11-5-7-23(9-11)16-19-15(13-2-1-6-24(13)22-16)18-14-8-12(20-21-14)10-3-4-10;1-4-2-3;1-2/h1-2,6,8,10-11H,3-5,7,9H2,(H2,18,19,20,21,22);2H,1H3;1-2H/t11-;;/m1../s1.
What are the key properties of acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate?
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate has a molecular weight of 413.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate is sourced from PubChem (CID 143606516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).