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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C30H29F6N9O3 — CID 155251603

IUPAC5-[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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cnccc2C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C30H29F6N9O3/c1-48-27-18(26(46)42-22-14-44(13-21(22)31)28(47)19-11-38-5-2-20(19)30(34,35)36)8-16(10-39-27)23-9-17(24-25(37)40-15-41-45(23)24)12-43-6-3-29(32,33)4-7-43/h2,5,8-11,15,21-22H,3-4,6-7,12-14H2,1H3,(H,42,46)(H2,37,40,41)/t21-,22+/m0/s1
InChIKeyHWAQYYLENHERPT-FCHUYYIVSA-N
MW677.61 g/mol
LogP3.62
Rot. Bonds7

About 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155251603) has the molecular formula C30H29F6N9O3 and a molecular weight of 677.61 g/mol. Its IUPAC name is 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155251603
Molecular FormulaC30H29F6N9O3
Molecular Weight677.61 g/mol
Exact Mass677.23
IUPAC Name5-[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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cnccc2C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C30H29F6N9O3/c1-48-27-18(26(46)42-22-14-44(13-21(22)31)28(47)19-11-38-5-2-20(19)30(34,35)36)8-16(10-39-27)23-9-17(24-25(37)40-15-41-45(23)24)12-43-6-3-29(32,33)4-7-43/h2,5,8-11,15,21-22H,3-4,6-7,12-14H2,1H3,(H,42,46)(H2,37,40,41)/t21-,22+/m0/s1
InChIKeyHWAQYYLENHERPT-FCHUYYIVSA-N
XLogP3.62
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155251603) is 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2cnccc2C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is HWAQYYLENHERPT-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H29F6N9O3/c1-48-27-18(26(46)42-22-14-44(13-21(22)31)28(47)19-11-38-5-2-20(19)30(34,35)36)8-16(10-39-27)23-9-17(24-25(37)40-15-41-45(23)24)12-43-6-3-29(32,33)4-7-43/h2,5,8-11,15,21-22H,3-4,6-7,12-14H2,1H3,(H,42,46)(H2,37,40,41)/t21-,22+/m0/s1.
What are the key properties of 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 677.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155251603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).