(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

C23H24FN9O — CID 90230496

About (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

(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 (PubChem CID 90230496) has the molecular formula C23H24FN9O and a molecular weight of 461.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90230496
• Molecular Formula: C23H24FN9O
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.21
• IUPAC Name: (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
• SMILES: C[C@@]1(C(=O)Nc2ccnc(F)c2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
• InChI: InChI=1S/C23H24FN9O/c1-23(20(34)26-15-7-9-25-17(24)12-15)8-3-11-33(23)22-28-19-4-2-10-32(19)21(29-22)27-18-13-16(30-31-18)14-5-6-14/h2,4,7,9-10,12-14H,3,5-6,8,11H2,1H3,(H,25,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
• InChIKey: BHRGYMXZDHWQFB-QHCPKHFHSA-N
• XLogP: 3.61
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@]1(C(=O)Nc2ccnc(F)c2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.

What is the InChIKey of (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?

The InChIKey is BHRGYMXZDHWQFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24FN9O/c1-23(20(34)26-15-7-9-25-17(24)12-15)8-3-11-33(23)22-28-19-4-2-10-32(19)21(29-22)27-18-13-16(30-31-18)14-5-6-14/h2,4,7,9-10,12-14H,3,5-6,8,11H2,1H3,(H,25,26,34)(H2,27,28,29,30,31)/t23-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 461.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90230496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).