3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C25H22ClFN4O4S — CID 162678360

IUPAC3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESCOc1cc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c(Cl)cn1
InChIInChI=1S/C25H22ClFN4O4S/c1-25(9-10-36(33,34)14-25)29-24(32)15-3-8-18-21(11-15)31(17-6-4-16(27)5-7-17)30-23(18)19-12-22(35-2)28-13-20(19)26/h3-8,11-13H,9-10,14H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyUJXXPTLGRLDFRV-RUZDIDTESA-N
MW528.99 g/mol
LogP4.20
Rot. Bonds5

About 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678360) has the molecular formula C25H22ClFN4O4S and a molecular weight of 528.99 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678360
Molecular FormulaC25H22ClFN4O4S
Molecular Weight528.99 g/mol
Exact Mass528.10
IUPAC Name3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESCOc1cc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c(Cl)cn1
InChIInChI=1S/C25H22ClFN4O4S/c1-25(9-10-36(33,34)14-25)29-24(32)15-3-8-18-21(11-15)31(17-6-4-16(27)5-7-17)30-23(18)19-12-22(35-2)28-13-20(19)26/h3-8,11-13H,9-10,14H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyUJXXPTLGRLDFRV-RUZDIDTESA-N
XLogP4.20
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678360) is 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is COc1cc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)N[C@]4(C)CCS(=O)(=O)C4)ccc23)c(Cl)cn1.
What is the InChIKey of 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is UJXXPTLGRLDFRV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22ClFN4O4S/c1-25(9-10-36(33,34)14-25)29-24(32)15-3-8-18-21(11-15)31(17-6-4-16(27)5-7-17)30-23(18)19-12-22(35-2)28-13-20(19)26/h3-8,11-13H,9-10,14H2,1-2H3,(H,29,32)/t25-/m1/s1.
What are the key properties of 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 528.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-4-pyridinyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).