(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one

C22H19FN8O2 — CID 25101637

IUPAC(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1
InChIInChI=1S/C22H19FN8O2/c23-17-7-5-13(11-24-17)22(33)31-16(6-8-19(31)32)21-26-20(15-2-1-9-30(15)29-21)25-18-10-14(27-28-18)12-3-4-12/h1-2,5,7,9-12,16H,3-4,6,8H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyNDHRVVQUROWSOW-INIZCTEOSA-N
MW446.45 g/mol
LogP3.11
Rot. Bonds5

About (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one

(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one (PubChem CID 25101637) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one
PubChem CID25101637
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1
InChIInChI=1S/C22H19FN8O2/c23-17-7-5-13(11-24-17)22(33)31-16(6-8-19(31)32)21-26-20(15-2-1-9-30(15)29-21)25-18-10-14(27-28-18)12-3-4-12/h1-2,5,7,9-12,16H,3-4,6,8H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyNDHRVVQUROWSOW-INIZCTEOSA-N
XLogP3.11
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one (CID 25101637) is (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one is O=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1.
What is the InChIKey of (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one?
The InChIKey is NDHRVVQUROWSOW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19FN8O2/c23-17-7-5-13(11-24-17)22(33)31-16(6-8-19(31)32)21-26-20(15-2-1-9-30(15)29-21)25-18-10-14(27-28-18)12-3-4-12/h1-2,5,7,9-12,16H,3-4,6,8H2,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one?
(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one has a molecular weight of 446.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 25101637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).