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

C20H20FN9OS — CID 87608950

IUPAC1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CC(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C20H20FN9OS/c21-12-8-14(17(31)25-20-22-5-7-32-20)30(10-12)19-24-16-2-1-6-29(16)18(26-19)23-15-9-13(27-28-15)11-3-4-11/h1-2,5-7,9,11-12,14H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28)
InChIKeyXALPXBCEVPRJKB-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.09
Rot. Bonds6

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

1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 87608950) has the molecular formula C20H20FN9OS and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID87608950
Molecular FormulaC20H20FN9OS
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CC(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C20H20FN9OS/c21-12-8-14(17(31)25-20-22-5-7-32-20)30(10-12)19-24-16-2-1-6-29(16)18(26-19)23-15-9-13(27-28-15)11-3-4-11/h1-2,5-7,9,11-12,14H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28)
InChIKeyXALPXBCEVPRJKB-UHFFFAOYSA-N
XLogP3.09
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 87608950) is 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)C1CC(F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is XALPXBCEVPRJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN9OS/c21-12-8-14(17(31)25-20-22-5-7-32-20)30(10-12)19-24-16-2-1-6-29(16)18(26-19)23-15-9-13(27-28-15)11-3-4-11/h1-2,5-7,9,11-12,14H,3-4,8,10H2,(H,22,25,31)(H2,23,24,26,27,28).
What are the key properties of 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87608950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).