(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

C23H22FN13O — CID 66971747

IUPAC(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
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1C[C@@H](n2ncnn2)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C23H22FN13O/c24-18-6-5-14(10-25-18)28-21(38)17-8-15(37-27-12-26-34-37)11-36(17)23-30-20-2-1-7-35(20)22(31-23)29-19-9-16(32-33-19)13-3-4-13/h1-2,5-7,9-10,12-13,15,17H,3-4,8,11H2,(H,28,38)(H2,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyFCVAPUZEAVZYEC-WBVHZDCISA-N
MW515.52 g/mol
LogP2.05
Rot. Bonds7

About (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

(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 (PubChem CID 66971747) has the molecular formula C23H22FN13O and a molecular weight of 515.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66971747
Molecular FormulaC23H22FN13O
Molecular Weight515.52 g/mol
Exact Mass515.21
IUPAC Name(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
SMILESO=C(Nc1ccc(F)nc1)[C@@H]1C[C@@H](n2ncnn2)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C23H22FN13O/c24-18-6-5-14(10-25-18)28-21(38)17-8-15(37-27-12-26-34-37)11-36(17)23-30-20-2-1-7-35(20)22(31-23)29-19-9-16(32-33-19)13-3-4-13/h1-2,5-7,9-10,12-13,15,17H,3-4,8,11H2,(H,28,38)(H2,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyFCVAPUZEAVZYEC-WBVHZDCISA-N
XLogP2.05
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
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
(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
(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
(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)-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
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]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(2-fluoro-4-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 90230496
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-[1-(2-methoxyethyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 68842675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(F)nc1)[C@@H]1C[C@@H](n2ncnn2)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of (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?
The InChIKey is FCVAPUZEAVZYEC-WBVHZDCISA-N. The full InChI is InChI=1S/C23H22FN13O/c24-18-6-5-14(10-25-18)28-21(38)17-8-15(37-27-12-26-34-37)11-36(17)23-30-20-2-1-7-35(20)22(31-23)29-19-9-16(32-33-19)13-3-4-13/h1-2,5-7,9-10,12-13,15,17H,3-4,8,11H2,(H,28,38)(H2,29,30,31,32,33)/t15-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66971747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).