(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile

C27H19ClN6O5 — CID 169269887

IUPAC(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cccnc3)c(/C(C#N)=C/O)c(=O)c2c1
InChIInChI=1S/C27H19ClN6O5/c1-13-8-17(14(2)31-19-5-6-20(28)32-22(19)26-33-27(37)39-34-26)25-18(9-13)23(36)21(16(10-29)12-35)24(38-25)15-4-3-7-30-11-15/h3-9,11-12,14,31,35H,1-2H3,(H,33,34,37)/b16-12+/t14-/m1/s1
InChIKeyUVOBZMVVSSWUCA-RGHBXIHOSA-N
MW542.94 g/mol
LogP5.15
Rot. Bonds6

About (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile

(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile (PubChem CID 169269887) has the molecular formula C27H19ClN6O5 and a molecular weight of 542.94 g/mol. Its IUPAC name is (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile
PubChem CID169269887
Molecular FormulaC27H19ClN6O5
Molecular Weight542.94 g/mol
Exact Mass542.11
IUPAC Name(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cccnc3)c(/C(C#N)=C/O)c(=O)c2c1
InChIInChI=1S/C27H19ClN6O5/c1-13-8-17(14(2)31-19-5-6-20(28)32-22(19)26-33-27(37)39-34-26)25-18(9-13)23(36)21(16(10-29)12-35)24(38-25)15-4-3-7-30-11-15/h3-9,11-12,14,31,35H,1-2H3,(H,33,34,37)/b16-12+/t14-/m1/s1
InChIKeyUVOBZMVVSSWUCA-RGHBXIHOSA-N
XLogP5.15
TPSA170.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile (CID 169269887) is (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cccnc3)c(/C(C#N)=C/O)c(=O)c2c1.
What is the InChIKey of (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile?
The InChIKey is UVOBZMVVSSWUCA-RGHBXIHOSA-N. The full InChI is InChI=1S/C27H19ClN6O5/c1-13-8-17(14(2)31-19-5-6-20(28)32-22(19)26-33-27(37)39-34-26)25-18(9-13)23(36)21(16(10-29)12-35)24(38-25)15-4-3-7-30-11-15/h3-9,11-12,14,31,35H,1-2H3,(H,33,34,37)/b16-12+/t14-/m1/s1.
What are the key properties of (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile?
(Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile has a molecular weight of 542.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[8-[(1R)-1-[[6-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]amino]ethyl]-6-methyl-4-oxo-2-pyridin-3-ylchromen-3-yl]-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 169269887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).