(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

C21H21FN10O — CID 66971561

IUPAC(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
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C21H21FN10O/c22-13-8-15(19(33)25-17-10-23-5-6-24-17)32(11-13)21-27-18-2-1-7-31(18)20(28-21)26-16-9-14(29-30-16)12-3-4-12/h1-2,5-7,9-10,12-13,15H,3-4,8,11H2,(H,24,25,33)(H2,26,27,28,29,30)/t13-,15+/m1/s1
InChIKeyQZXVETMQJNCENV-HIFRSBDPSA-N
MW448.47 g/mol
LogP2.42
Rot. Bonds6

About (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

(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 (PubChem CID 66971561) has the molecular formula C21H21FN10O and a molecular weight of 448.47 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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID66971561
Molecular FormulaC21H21FN10O
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name(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
SMILESO=C(Nc1cnccn1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C21H21FN10O/c22-13-8-15(19(33)25-17-10-23-5-6-24-17)32(11-13)21-27-18-2-1-7-31(18)20(28-21)26-16-9-14(29-30-16)12-3-4-12/h1-2,5-7,9-10,12-13,15H,3-4,8,11H2,(H,24,25,33)(H2,26,27,28,29,30)/t13-,15+/m1/s1
InChIKeyQZXVETMQJNCENV-HIFRSBDPSA-N
XLogP2.42
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 66971561) is (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.
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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is O=C(Nc1cnccn1)[C@@H]1C[C@@H](F)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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is QZXVETMQJNCENV-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H21FN10O/c22-13-8-15(19(33)25-17-10-23-5-6-24-17)32(11-13)21-27-18-2-1-7-31(18)20(28-21)26-16-9-14(29-30-16)12-3-4-12/h1-2,5-7,9-10,12-13,15H,3-4,8,11H2,(H,24,25,33)(H2,26,27,28,29,30)/t13-,15+/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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(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 has a molecular weight of 448.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66971561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).