(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

C19H19FN10OS — CID 66971595

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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C19H19FN10OS/c20-11-6-13(16(31)25-19-21-9-22-32-19)30(8-11)18-24-15-2-1-5-29(15)17(26-18)23-14-7-12(27-28-14)10-3-4-10/h1-2,5,7,9-11,13H,3-4,6,8H2,(H,21,22,25,31)(H2,23,24,26,27,28)/t11-,13+/m1/s1
InChIKeyFVMAPIHRUXKBNA-YPMHNXCESA-N
MW454.50 g/mol
LogP2.48
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-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 66971595) has the molecular formula C19H19FN10OS and a molecular weight of 454.50 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-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID66971595
Molecular FormulaC19H19FN10OS
Molecular Weight454.50 g/mol
Exact Mass454.14
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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ncns1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C19H19FN10OS/c20-11-6-13(16(31)25-19-21-9-22-32-19)30(8-11)18-24-15-2-1-5-29(15)17(26-18)23-14-7-12(27-28-14)10-3-4-10/h1-2,5,7,9-11,13H,3-4,6,8H2,(H,21,22,25,31)(H2,23,24,26,27,28)/t11-,13+/m1/s1
InChIKeyFVMAPIHRUXKBNA-YPMHNXCESA-N
XLogP2.48
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 66971595) 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-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ncns1)[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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is FVMAPIHRUXKBNA-YPMHNXCESA-N. The full InChI is InChI=1S/C19H19FN10OS/c20-11-6-13(16(31)25-19-21-9-22-32-19)30(8-11)18-24-15-2-1-5-29(15)17(26-18)23-14-7-12(27-28-14)10-3-4-10/h1-2,5,7,9-11,13H,3-4,6,8H2,(H,21,22,25,31)(H2,23,24,26,27,28)/t11-,13+/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-(1,2,4-thiadiazol-5-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]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66971595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).