(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide

C31H29N11O5S — CID 134251273

IUPAC(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1C(=O)c1cc(NNc2cc(C(=O)N3CCSCC3)cn3nc(-c4ccco4)nc23)c2nc(-c3ccco3)nn2c1
InChIInChI=1S/C31H29N11O5S/c32-25(43)22-4-1-7-40(22)31(45)19-15-21(29-34-27(38-42(29)17-19)24-6-3-11-47-24)36-35-20-14-18(30(44)39-8-12-48-13-9-39)16-41-28(20)33-26(37-41)23-5-2-10-46-23/h2-3,5-6,10-11,14-17,22,35-36H,1,4,7-9,12-13H2,(H2,32,43)/t22-/m1/s1
InChIKeyKPQISBWCXSMPQL-JOCHJYFZSA-N
MW667.71 g/mol
LogP3.01
Rot. Bonds8

About (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide

(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 134251273) has the molecular formula C31H29N11O5S and a molecular weight of 667.71 g/mol. Its IUPAC name is (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide
PubChem CID134251273
Molecular FormulaC31H29N11O5S
Molecular Weight667.71 g/mol
Exact Mass667.21
IUPAC Name(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1C(=O)c1cc(NNc2cc(C(=O)N3CCSCC3)cn3nc(-c4ccco4)nc23)c2nc(-c3ccco3)nn2c1
InChIInChI=1S/C31H29N11O5S/c32-25(43)22-4-1-7-40(22)31(45)19-15-21(29-34-27(38-42(29)17-19)24-6-3-11-47-24)36-35-20-14-18(30(44)39-8-12-48-13-9-39)16-41-28(20)33-26(37-41)23-5-2-10-46-23/h2-3,5-6,10-11,14-17,22,35-36H,1,4,7-9,12-13H2,(H2,32,43)/t22-/m1/s1
InChIKeyKPQISBWCXSMPQL-JOCHJYFZSA-N
XLogP3.01
TPSA194.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide (CID 134251273) is (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1C(=O)c1cc(NNc2cc(C(=O)N3CCSCC3)cn3nc(-c4ccco4)nc23)c2nc(-c3ccco3)nn2c1.
What is the InChIKey of (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KPQISBWCXSMPQL-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H29N11O5S/c32-25(43)22-4-1-7-40(22)31(45)19-15-21(29-34-27(38-42(29)17-19)24-6-3-11-47-24)36-35-20-14-18(30(44)39-8-12-48-13-9-39)16-41-28(20)33-26(37-41)23-5-2-10-46-23/h2-3,5-6,10-11,14-17,22,35-36H,1,4,7-9,12-13H2,(H2,32,43)/t22-/m1/s1.
What are the key properties of (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide?
(2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 667.71 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(furan-2-yl)-8-[2-[2-(furan-2-yl)-6-(thiomorpholine-4-carbonyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]hydrazinyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).