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

C23H24FN9O2 — CID 46856247

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C23H24FN9O2/c1-35-15-9-18(22(34)26-14-6-7-19(24)25-11-14)32(12-15)23-28-21(17-3-2-8-33(17)31-23)27-20-10-16(29-30-20)13-4-5-13/h2-3,6-8,10-11,13,15,18H,4-5,9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t15-,18-/m0/s1
InChIKeyACLODPCFVODCAE-YJBOKZPZSA-N
MW477.50 g/mol
LogP2.84
Rot. Bonds7

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

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 46856247) has the molecular formula C23H24FN9O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID46856247
Molecular FormulaC23H24FN9O2
Molecular Weight477.50 g/mol
Exact Mass477.20
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1
InChIInChI=1S/C23H24FN9O2/c1-35-15-9-18(22(34)26-14-6-7-19(24)25-11-14)32(12-15)23-28-21(17-3-2-8-33(17)31-23)27-20-10-16(29-30-20)13-4-5-13/h2-3,6-8,10-11,13,15,18H,4-5,9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t15-,18-/m0/s1
InChIKeyACLODPCFVODCAE-YJBOKZPZSA-N
XLogP2.84
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide (CID 46856247) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2ccc(F)nc2)N(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is ACLODPCFVODCAE-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H24FN9O2/c1-35-15-9-18(22(34)26-14-6-7-19(24)25-11-14)32(12-15)23-28-21(17-3-2-8-33(17)31-23)27-20-10-16(29-30-20)13-4-5-13/h2-3,6-8,10-11,13,15,18H,4-5,9,12H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 46856247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).