1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H23F4N11O3 — CID 146408337

IUPAC1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cc(NC(O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C26H23F4N11O3/c1-12-6-19(41-25(34-12)36-24(38-41)26(28,29)30)35-23(44)18-8-15(27)10-39(18)20(42)11-40-17-3-2-13(14-4-5-32-33-9-14)7-16(17)21(37-40)22(31)43/h2-7,9,15,18,23,35,44H,8,10-11H2,1H3,(H2,31,43)
InChIKeyRDRKWPZDFFWHLW-UHFFFAOYSA-N
MW613.54 g/mol
LogP1.73
Rot. Bonds7

About 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 146408337) has the molecular formula C26H23F4N11O3 and a molecular weight of 613.54 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID146408337
Molecular FormulaC26H23F4N11O3
Molecular Weight613.54 g/mol
Exact Mass613.19
IUPAC Name1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cc(NC(O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C26H23F4N11O3/c1-12-6-19(41-25(34-12)36-24(38-41)26(28,29)30)35-23(44)18-8-15(27)10-39(18)20(42)11-40-17-3-2-13(14-4-5-32-33-9-14)7-16(17)21(37-40)22(31)43/h2-7,9,15,18,23,35,44H,8,10-11H2,1H3,(H2,31,43)
InChIKeyRDRKWPZDFFWHLW-UHFFFAOYSA-N
XLogP1.73
TPSA182.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169552007
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145983485
N-[(1R,2R)-2-hydroxycyclopentyl]-1-methyl-4-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145984780
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-4-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145985917
5-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylpyridine-2-carboxamide
CID 72201682
4-[3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylpyridine-2-carboxamide
CID 72202261
5-[3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylpyridine-2-carboxamide
CID 72202262
US9777000, Example 4.16
CID 90383488
US9777000, Example 4.27
CID 90383495
US9777000, Example 4.11
CID 117761040
5-((5-fluoropyrimidin-2-yl)ethynyl)-1-(2-oxo-2-((1R,3S,5R)-3-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)ethyl)-1H-indazole-3-carboxamide
CID 118322901
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(pyrimidin-5-yl)phenylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 146408337) is 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1cc(NC(O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is RDRKWPZDFFWHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N11O3/c1-12-6-19(41-25(34-12)36-24(38-41)26(28,29)30)35-23(44)18-8-15(27)10-39(18)20(42)11-40-17-3-2-13(14-4-5-32-33-9-14)7-16(17)21(37-40)22(31)43/h2-7,9,15,18,23,35,44H,8,10-11H2,1H3,(H2,31,43).
What are the key properties of 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 613.54 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[hydroxy-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 146408337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).