2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

C27H29F7N8O4 — CID 155635240

About 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 155635240) has the molecular formula C27H29F7N8O4 and a molecular weight of 662.57 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 155635240
• Molecular Formula: C27H29F7N8O4
• Molecular Weight: 662.57 g/mol
• Exact Mass: 662.22
• IUPAC Name: 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
• SMILES: COc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCC(F)(F)C(F)F)C[C@@H]1F
• InChI: InChI=1S/C27H29F7N8O4/c1-45-23-16(22(43)39-18-11-41(10-17(18)28)25(44)46-12-27(33,34)24(29)30)6-14(8-36-23)19-7-15(20-21(35)37-13-38-42(19)20)9-40-4-2-26(31,32)3-5-40/h6-8,13,17-18,24H,2-5,9-12H2,1H3,(H,39,43)(H2,35,37,38)/t17-,18+/m0/s1
• InChIKey: NBHLPHQJPVDZQZ-ZWKOTPCHSA-N
• XLogP: 3.40
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 155635240) is 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is COc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCC(F)(F)C(F)F)C[C@@H]1F.

What is the InChIKey of 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is NBHLPHQJPVDZQZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H29F7N8O4/c1-45-23-16(22(43)39-18-11-41(10-17(18)28)25(44)46-12-27(33,34)24(29)30)6-14(8-36-23)19-7-15(20-21(35)37-13-38-42(19)20)9-40-4-2-26(31,32)3-5-40/h6-8,13,17-18,24H,2-5,9-12H2,1H3,(H,39,43)(H2,35,37,38)/t17-,18+/m0/s1.

What are the key properties of 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 662.57 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetrafluoropropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155635240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).