7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C39H39N7O5S — CID 138540620

IUPAC7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccco7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C39H39N7O5S/c1-25-10-11-28(21-40-25)35-42-26(2)34(52-35)38(49)44-17-14-29(30(22-44)27-7-4-3-5-8-27)36(47)43-18-15-39(50,16-19-43)23-45-24-41-46-31(33-9-6-20-51-33)12-13-32(46)37(45)48/h3-13,20-21,24,29-30,50H,14-19,22-23H2,1-2H3/t29-,30+/m1/s1
InChIKeyFNRQUULYPSNBSH-IHLOFXLRSA-N
MW717.85 g/mol
LogP5.19
Rot. Bonds7

About 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 138540620) has the molecular formula C39H39N7O5S and a molecular weight of 717.85 g/mol. Its IUPAC name is 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID138540620
Molecular FormulaC39H39N7O5S
Molecular Weight717.85 g/mol
Exact Mass717.27
IUPAC Name7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccco7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C39H39N7O5S/c1-25-10-11-28(21-40-25)35-42-26(2)34(52-35)38(49)44-17-14-29(30(22-44)27-7-4-3-5-8-27)36(47)43-18-15-39(50,16-19-43)23-45-24-41-46-31(33-9-6-20-51-33)12-13-32(46)37(45)48/h3-13,20-21,24,29-30,50H,14-19,22-23H2,1-2H3/t29-,30+/m1/s1
InChIKeyFNRQUULYPSNBSH-IHLOFXLRSA-N
XLogP5.19
TPSA139.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 138540620) is 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccco7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FNRQUULYPSNBSH-IHLOFXLRSA-N. The full InChI is InChI=1S/C39H39N7O5S/c1-25-10-11-28(21-40-25)35-42-26(2)34(52-35)38(49)44-17-14-29(30(22-44)27-7-4-3-5-8-27)36(47)43-18-15-39(50,16-19-43)23-45-24-41-46-31(33-9-6-20-51-33)12-13-32(46)37(45)48/h3-13,20-21,24,29-30,50H,14-19,22-23H2,1-2H3/t29-,30+/m1/s1.
What are the key properties of 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 717.85 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 138540620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).