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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide

C50H50F6N16O4 — CID 158651500

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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.OC1CCNCC1
InChIInChI=1S/C25H25F3N8O2.C20H14F3N7O.C5H11NO/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;1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;7-5-1-3-6-4-2-5/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38);2-11H,1H2,(H2,24,25,27,28,29,31);5-7H,1-4H2
InChIKeyIBPOPLCOBFEMNT-UHFFFAOYSA-N
MW1053.05 g/mol
LogP7.54
Rot. Bonds12

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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide

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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide (PubChem CID 158651500) has the molecular formula C50H50F6N16O4 and a molecular weight of 1053.05 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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide.

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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide
PubChem CID158651500
Molecular FormulaC50H50F6N16O4
Molecular Weight1053.05 g/mol
Exact Mass1052.41
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.OC1CCNCC1
InChIInChI=1S/C25H25F3N8O2.C20H14F3N7O.C5H11NO/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;1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;7-5-1-3-6-4-2-5/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38);2-11H,1H2,(H2,24,25,27,28,29,31);5-7H,1-4H2
InChIKeyIBPOPLCOBFEMNT-UHFFFAOYSA-N
XLogP7.54
TPSA249.93 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.05
LogP ≤ 57.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

US10336761, Example 319
CID 126484293
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241337
US10336761, Example 251
CID 126484204
US10336761, Example 327
CID 126484244
US10336761, Example 316
CID 126484274
US10336761, Example 243
CID 126484278
US10336761, Example 330
CID 126484350
US10336761, Example 320
CID 126484419
US10336761, Example 313
CID 126484450
US10336761, Example 33
CID 126499650
US10336761, Example 24
CID 135262250
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90248113

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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide (CID 158651500) 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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide.
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CCC(O)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.OC1CCNCC1.
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
The InChIKey is IBPOPLCOBFEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2.C20H14F3N7O.C5H11NO/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;1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;7-5-1-3-6-4-2-5/h1-6,10-11,15,17,37H,7-9,12-14H2,(H2,29,30,32,33,34,38);2-11H,1H2,(H2,24,25,27,28,29,31);5-7H,1-4H2.
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide?
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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide has a molecular weight of 1053.05 g/mol, XLogP of 7.54, 12 rotatable bonds, 7 hydrogen bond donors, and 18 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;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 158651500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).