2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

C23H21F3N8O2 — CID 126484244

IUPAC2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESO=C(CN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)18-5-1-3-16(29-18)21-31-22(17-4-2-9-34(17)32-21)28-14-6-8-27-19(11-14)30-20(36)13-33-10-7-15(35)12-33/h1-6,8-9,11,15,35H,7,10,12-13H2,(H2,27,28,30,31,32,36)/t15-/m1/s1
InChIKeyDJGQLHMILRQVRK-OAHLLOKOSA-N
MW498.47 g/mol
LogP2.95
Rot. Bonds6

About 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126484244) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126484244
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESO=C(CN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)18-5-1-3-16(29-18)21-31-22(17-4-2-9-34(17)32-21)28-14-6-8-27-19(11-14)30-20(36)13-33-10-7-15(35)12-33/h1-6,8-9,11,15,35H,7,10,12-13H2,(H2,27,28,30,31,32,36)/t15-/m1/s1
InChIKeyDJGQLHMILRQVRK-OAHLLOKOSA-N
XLogP2.95
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484244) is 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is O=C(CN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is DJGQLHMILRQVRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c24-23(25,26)18-5-1-3-16(29-18)21-31-22(17-4-2-9-34(17)32-21)28-14-6-8-27-19(11-14)30-20(36)13-33-10-7-15(35)12-33/h1-6,8-9,11,15,35H,7,10,12-13H2,(H2,27,28,30,31,32,36)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 498.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126484244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).