[1-(trifluoromethyl)cyclopropyl]methyl (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

C29H32F6N8O4 — CID 155635206

About [1-(trifluoromethyl)cyclopropyl]methyl (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

[1-(trifluoromethyl)cyclopropyl]methyl (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 155635206) has the molecular formula C29H32F6N8O4 and a molecular weight of 670.62 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl]methyl (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: [1-(trifluoromethyl)cyclopropyl]methyl (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: 155635206
• Molecular Formula: C29H32F6N8O4
• Molecular Weight: 670.62 g/mol
• Exact Mass: 670.25
• IUPAC Name: [1-(trifluoromethyl)cyclopropyl]methyl (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)OCC2(C(F)(F)F)CC2)C[C@@H]1F
• InChI: InChI=1S/C29H32F6N8O4/c1-46-25-18(24(44)40-20-13-42(12-19(20)30)26(45)47-14-27(2-3-27)29(33,34)35)8-16(10-37-25)21-9-17(22-23(36)38-15-39-43(21)22)11-41-6-4-28(31,32)5-7-41/h8-10,15,19-20H,2-7,11-14H2,1H3,(H,40,44)(H2,36,38,39)/t19-,20+/m0/s1
• InChIKey: WROBJZIERWFGSO-VQTJNVASSA-N
• XLogP: 3.84
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl (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 [1-(trifluoromethyl)cyclopropyl]methyl (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 155635206) is [1-(trifluoromethyl)cyclopropyl]methyl (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 [1-(trifluoromethyl)cyclopropyl]methyl (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 [1-(trifluoromethyl)cyclopropyl]methyl (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)OCC2(C(F)(F)F)CC2)C[C@@H]1F.

What is the InChIKey of [1-(trifluoromethyl)cyclopropyl]methyl (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 WROBJZIERWFGSO-VQTJNVASSA-N. The full InChI is InChI=1S/C29H32F6N8O4/c1-46-25-18(24(44)40-20-13-42(12-19(20)30)26(45)47-14-27(2-3-27)29(33,34)35)8-16(10-37-25)21-9-17(22-23(36)38-15-39-43(21)22)11-41-6-4-28(31,32)5-7-41/h8-10,15,19-20H,2-7,11-14H2,1H3,(H,40,44)(H2,36,38,39)/t19-,20+/m0/s1.

What are the key properties of [1-(trifluoromethyl)cyclopropyl]methyl (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?

[1-(trifluoromethyl)cyclopropyl]methyl (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 670.62 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(trifluoromethyl)cyclopropyl]methyl (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 155635206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).