2,2,2-trifluoroethyl (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

C26H28F6N8O4 — CID 170078968

IUPAC2,2,2-trifluoroethyl (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
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)OCC(F)(F)F)C[C@@H]1F
InChIInChI=1S/C26H28F6N8O4/c1-43-23-16(22(41)37-18-11-39(10-17(18)27)24(42)44-12-26(30,31)32)6-14(8-34-23)19-7-15(20-21(33)35-13-36-40(19)20)9-38-4-2-25(28,29)3-5-38/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,37,41)(H2,33,35,36)/t17-,18?/m0/s1
InChIKeyQCVYVXJJEQQYEJ-ZENAZSQFSA-N
MW630.55 g/mol
LogP3.06
Rot. Bonds7

About 2,2,2-trifluoroethyl (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

2,2,2-trifluoroethyl (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 170078968) has the molecular formula C26H28F6N8O4 and a molecular weight of 630.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (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 Name2,2,2-trifluoroethyl (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 CID170078968
Molecular FormulaC26H28F6N8O4
Molecular Weight630.55 g/mol
Exact Mass630.21
IUPAC Name2,2,2-trifluoroethyl (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
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)OCC(F)(F)F)C[C@@H]1F
InChIInChI=1S/C26H28F6N8O4/c1-43-23-16(22(41)37-18-11-39(10-17(18)27)24(42)44-12-26(30,31)32)6-14(8-34-23)19-7-15(20-21(33)35-13-36-40(19)20)9-38-4-2-25(28,29)3-5-38/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,37,41)(H2,33,35,36)/t17-,18?/m0/s1
InChIKeyQCVYVXJJEQQYEJ-ZENAZSQFSA-N
XLogP3.06
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoroethyl (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 with MolForge

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Related Compounds

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
[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
2,2-difluoroethyl (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 155635175
cyclopropyl (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 155635180
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253005
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252469
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252011
5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252371
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252525
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253017
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253014
5-[4-amino-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252562

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (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 2,2,2-trifluoroethyl (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 170078968) is 2,2,2-trifluoroethyl (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 2,2,2-trifluoroethyl (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 2,2,2-trifluoroethyl (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)NC1CN(C(=O)OCC(F)(F)F)C[C@@H]1F.
What is the InChIKey of 2,2,2-trifluoroethyl (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 QCVYVXJJEQQYEJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H28F6N8O4/c1-43-23-16(22(41)37-18-11-39(10-17(18)27)24(42)44-12-26(30,31)32)6-14(8-34-23)19-7-15(20-21(33)35-13-36-40(19)20)9-38-4-2-25(28,29)3-5-38/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,37,41)(H2,33,35,36)/t17-,18?/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (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?
2,2,2-trifluoroethyl (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 630.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (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 170078968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).