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

C38H39N7O4S — CID 138540539

IUPAC7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccco7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H39N7O4S/c1-26-9-10-28(20-39-26)35-40-21-29(50-35)22-42-16-13-30(31(23-42)27-6-3-2-4-7-27)36(46)43-17-14-38(48,15-18-43)24-44-25-41-45-32(34-8-5-19-49-34)11-12-33(45)37(44)47/h2-12,19-21,25,30-31,48H,13-18,22-24H2,1H3/t30-,31+/m1/s1
InChIKeySTHURPFZSWOTTC-JSOSNVBQSA-N
MW689.84 g/mol
LogP5.24
Rot. Bonds8

About 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 138540539) has the molecular formula C38H39N7O4S and a molecular weight of 689.84 g/mol. Its IUPAC name is 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID138540539
Molecular FormulaC38H39N7O4S
Molecular Weight689.84 g/mol
Exact Mass689.28
IUPAC Name7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccco7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H39N7O4S/c1-26-9-10-28(20-39-26)35-40-21-29(50-35)22-42-16-13-30(31(23-42)27-6-3-2-4-7-27)36(46)43-17-14-38(48,15-18-43)24-44-25-41-45-32(34-8-5-19-49-34)11-12-33(45)37(44)47/h2-12,19-21,25,30-31,48H,13-18,22-24H2,1H3/t30-,31+/m1/s1
InChIKeySTHURPFZSWOTTC-JSOSNVBQSA-N
XLogP5.24
TPSA122.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 138540539) is 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2ncc(CN3CC[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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is STHURPFZSWOTTC-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H39N7O4S/c1-26-9-10-28(20-39-26)35-40-21-29(50-35)22-42-16-13-30(31(23-42)27-6-3-2-4-7-27)36(46)43-17-14-38(48,15-18-43)24-44-25-41-45-32(34-8-5-19-49-34)11-12-33(45)37(44)47/h2-12,19-21,25,30-31,48H,13-18,22-24H2,1H3/t30-,31+/m1/s1.
What are the key properties of 7-(furan-2-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 689.84 g/mol, XLogP of 5.24, 8 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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 138540539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).