3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

C29H26ClN5O4S — CID 133081294

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C29H26ClN5O4S/c30-26-10-9-23(40-26)18-31-27-17-25(24-4-1-11-34(29(24)37)19-22-3-2-14-39-22)32-35(27)28(36)20-5-7-21(8-6-20)33-12-15-38-16-13-33/h1-11,14,17,31H,12-13,15-16,18-19H2
InChIKeyAXTVRGARDLRBAW-UHFFFAOYSA-N
MW576.08 g/mol
LogP5.21
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (PubChem CID 133081294) has the molecular formula C29H26ClN5O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
PubChem CID133081294
Molecular FormulaC29H26ClN5O4S
Molecular Weight576.08 g/mol
Exact Mass575.14
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C29H26ClN5O4S/c30-26-10-9-23(40-26)18-31-27-17-25(24-4-1-11-34(29(24)37)19-22-3-2-14-39-22)32-35(27)28(36)20-5-7-21(8-6-20)33-12-15-38-16-13-33/h1-11,14,17,31H,12-13,15-16,18-19H2
InChIKeyAXTVRGARDLRBAW-UHFFFAOYSA-N
XLogP5.21
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (CID 133081294) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is O=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The InChIKey is AXTVRGARDLRBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O4S/c30-26-10-9-23(40-26)18-31-27-17-25(24-4-1-11-34(29(24)37)19-22-3-2-14-39-22)32-35(27)28(36)20-5-7-21(8-6-20)33-12-15-38-16-13-33/h1-11,14,17,31H,12-13,15-16,18-19H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one has a molecular weight of 576.08 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(4-morpholin-4-ylbenzoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).