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

C26H29F5N8O4 — CID 155635175

IUPAC2,2-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
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCC(F)F)C[C@@H]1F
InChIInChI=1S/C26H29F5N8O4/c1-42-24-16(23(40)36-18-11-38(10-17(18)27)25(41)43-12-20(28)29)6-14(8-33-24)19-7-15(21-22(32)34-13-35-39(19)21)9-37-4-2-26(30,31)3-5-37/h6-8,13,17-18,20H,2-5,9-12H2,1H3,(H,36,40)(H2,32,34,35)/t17-,18+/m0/s1
InChIKeyDHJNKYUCEPPJKF-ZWKOTPCHSA-N
MW612.56 g/mol
LogP2.77
Rot. Bonds8

About 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

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 (PubChem CID 155635175) has the molecular formula C26H29F5N8O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID155635175
Molecular FormulaC26H29F5N8O4
Molecular Weight612.56 g/mol
Exact Mass612.22
IUPAC Name2,2-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
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCC(F)F)C[C@@H]1F
InChIInChI=1S/C26H29F5N8O4/c1-42-24-16(23(40)36-18-11-38(10-17(18)27)25(41)43-12-20(28)29)6-14(8-33-24)19-7-15(21-22(32)34-13-35-39(19)21)9-37-4-2-26(30,31)3-5-37/h6-8,13,17-18,20H,2-5,9-12H2,1H3,(H,36,40)(H2,32,34,35)/t17-,18+/m0/s1
InChIKeyDHJNKYUCEPPJKF-ZWKOTPCHSA-N
XLogP2.77
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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
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
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
[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
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-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252011
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-[(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-[(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
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-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251764
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCC(F)F)C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is DHJNKYUCEPPJKF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H29F5N8O4/c1-42-24-16(23(40)36-18-11-38(10-17(18)27)25(41)43-12-20(28)29)6-14(8-33-24)19-7-15(21-22(32)34-13-35-39(19)21)9-37-4-2-26(30,31)3-5-37/h6-8,13,17-18,20H,2-5,9-12H2,1H3,(H,36,40)(H2,32,34,35)/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155635175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).