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

C22H22FN9O2 — CID 66971837

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C22H22FN9O2/c23-17-6-5-13(10-24-17)25-20(34)16-8-14(33)11-32(16)22-27-19-2-1-7-31(19)21(28-22)26-18-9-15(29-30-18)12-3-4-12/h1-2,5-7,9-10,12,14,16,33H,3-4,8,11H2,(H,25,34)(H2,26,27,28,29,30)/t14-,16-/m0/s1
InChIKeyQHLCMZHKAWUHLZ-HOCLYGCPSA-N
MW463.48 g/mol
LogP2.19
Rot. Bonds6

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

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 66971837) has the molecular formula C22H22FN9O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID66971837
Molecular FormulaC22H22FN9O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C22H22FN9O2/c23-17-6-5-13(10-24-17)25-20(34)16-8-14(33)11-32(16)22-27-19-2-1-7-31(19)21(28-22)26-18-9-15(29-30-18)12-3-4-12/h1-2,5-7,9-10,12,14,16,33H,3-4,8,11H2,(H,25,34)(H2,26,27,28,29,30)/t14-,16-/m0/s1
InChIKeyQHLCMZHKAWUHLZ-HOCLYGCPSA-N
XLogP2.19
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-(tetrazol-2-yl)pyrrolidine-2-carboxamide
CID 66971747
trans-(1R,2R)-2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)cyclopentane-1-carboxamide
CID 68591768
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 66971561
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 68844739
4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 66971760
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(4-fluorophenyl)-2-methylpyrrolidine-2-carboxamide
CID 66971719
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-fluoro-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 25205141
(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
CID 66971583
(2R,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 90234525
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]piperidin-4-yl]acetamide
CID 68842046
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 90234137
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(2-fluoro-4-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 90230496

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide (CID 66971837) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide is O=C(Nc1ccc(F)nc1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QHLCMZHKAWUHLZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H22FN9O2/c23-17-6-5-13(10-24-17)25-20(34)16-8-14(33)11-32(16)22-27-19-2-1-7-31(19)21(28-22)26-18-9-15(29-30-18)12-3-4-12/h1-2,5-7,9-10,12,14,16,33H,3-4,8,11H2,(H,25,34)(H2,26,27,28,29,30)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 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[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 66971837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).