3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

C25H25F3N8O2 — CID 126484307

IUPAC3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C25H25F3N8O2/c26-25(27,28)20-5-1-3-18(31-20)23-33-24(19-4-2-11-36(19)34-23)30-16-6-10-29-21(15-16)32-22(38)9-14-35-12-7-17(37)8-13-35/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38)
InChIKeyHKURJSYICQZYRE-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.73
Rot. Bonds7

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

3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (PubChem CID 126484307) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
PubChem CID126484307
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C25H25F3N8O2/c26-25(27,28)20-5-1-3-18(31-20)23-33-24(19-4-2-11-36(19)34-23)30-16-6-10-29-21(15-16)32-22(38)9-14-35-12-7-17(37)8-13-35/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38)
InChIKeyHKURJSYICQZYRE-UHFFFAOYSA-N
XLogP3.73
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (CID 126484307) is 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is O=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is HKURJSYICQZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c26-25(27,28)20-5-1-3-18(31-20)23-33-24(19-4-2-11-36(19)34-23)30-16-6-10-29-21(15-16)32-22(38)9-14-35-12-7-17(37)8-13-35/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38).
What are the key properties of 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 526.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 126484307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).