[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone

C22H21FN8O — CID 25101485

IUPAC[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyXXGADWBTSMHVDF-INIZCTEOSA-N
MW432.46 g/mol
LogP3.58
Rot. Bonds5

About [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone

[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone (PubChem CID 25101485) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone
PubChem CID25101485
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyXXGADWBTSMHVDF-INIZCTEOSA-N
XLogP3.58
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone?
The IUPAC name of [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone (CID 25101485) is [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone is O=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone?
The InChIKey is XXGADWBTSMHVDF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN8O/c23-18-8-7-14(12-24-18)22(32)30-9-1-3-16(30)21-26-20(17-4-2-10-31(17)29-21)25-19-11-15(27-28-19)13-5-6-13/h2,4,7-8,10-13,16H,1,3,5-6,9H2,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone?
[(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone has a molecular weight of 432.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-(6-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 25101485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).