(2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide

C44H42Cl2F2N18O2 — CID 157334899

About (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 157334899) has the molecular formula C44H42Cl2F2N18O2 and a molecular weight of 963.85 g/mol. Its IUPAC name is (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 157334899
• Molecular Formula: C44H42Cl2F2N18O2
• Molecular Weight: 963.85 g/mol
• Exact Mass: 962.31
• IUPAC Name: (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(F)nc1)[C@@H]1C[C@@H](Cl)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.O=C(Nc1ccc(F)nc1)[C@@H]1C[C@H](Cl)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
• InChI: InChI=1S/2C22H21ClFN9O/c2*23-13-8-17(21(34)26-14-5-6-18(24)25-10-14)32(11-13)22-28-20(16-2-1-7-33(16)31-22)27-19-9-15(29-30-19)12-3-4-12/h2*1-2,5-7,9-10,12-13,17H,3-4,8,11H2,(H,26,34)(H2,27,28,29,30,31)/t13-,17+;13-,17-/m10/s1
• InChIKey: BFSNNZDSORCDRY-KPYXXALVSA-N
• XLogP: 6.86
• TPSA: 232.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.85
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide (CID 157334899) is (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(F)nc1)[C@@H]1C[C@@H](Cl)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.O=C(Nc1ccc(F)nc1)[C@@H]1C[C@H](Cl)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.

What is the InChIKey of (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is BFSNNZDSORCDRY-KPYXXALVSA-N. The full InChI is InChI=1S/2C22H21ClFN9O/c2*23-13-8-17(21(34)26-14-5-6-18(24)25-10-14)32(11-13)22-28-20(16-2-1-7-33(16)31-22)27-19-9-15(29-30-19)12-3-4-12/h2*1-2,5-7,9-10,12-13,17H,3-4,8,11H2,(H,26,34)(H2,27,28,29,30,31)/t13-,17+;13-,17-/m10/s1.

What are the key properties of (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide?

(2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 963.85 g/mol, XLogP of 6.86, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide;(2S,4S)-4-chloro-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157334899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).