5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole

C35H31F2N5O4S — CID 134202273

IUPAC5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole
SMILESCc1cc(-c2cnc(OCc3ccc4c(cnn4C)c3)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C35H31F2N5O4S/c1-23-16-31(27-18-30(37)34(38-19-27)46-21-24-12-13-32-28(17-24)20-39-42(32)2)41-35(40-23)47(43,44)15-14-33(25-8-4-3-5-9-25)45-22-26-10-6-7-11-29(26)36/h3-13,16-20,33H,14-15,21-22H2,1-2H3
InChIKeyVFBKJPOVQDFWTI-UHFFFAOYSA-N
MW655.73 g/mol
LogP6.71
Rot. Bonds12

About 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole

5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole (PubChem CID 134202273) has the molecular formula C35H31F2N5O4S and a molecular weight of 655.73 g/mol. Its IUPAC name is 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole.

Molecular Properties

Compound Name5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole
PubChem CID134202273
Molecular FormulaC35H31F2N5O4S
Molecular Weight655.73 g/mol
Exact Mass655.21
IUPAC Name5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole
SMILESCc1cc(-c2cnc(OCc3ccc4c(cnn4C)c3)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C35H31F2N5O4S/c1-23-16-31(27-18-30(37)34(38-19-27)46-21-24-12-13-32-28(17-24)20-39-42(32)2)41-35(40-23)47(43,44)15-14-33(25-8-4-3-5-9-25)45-22-26-10-6-7-11-29(26)36/h3-13,16-20,33H,14-15,21-22H2,1-2H3
InChIKeyVFBKJPOVQDFWTI-UHFFFAOYSA-N
XLogP6.71
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.73
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole?
The IUPAC name of 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole (CID 134202273) is 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole.
What is the SMILES notation for 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole?
The canonical SMILES for 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole is Cc1cc(-c2cnc(OCc3ccc4c(cnn4C)c3)c(F)c2)nc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole?
The InChIKey is VFBKJPOVQDFWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O4S/c1-23-16-31(27-18-30(37)34(38-19-27)46-21-24-12-13-32-28(17-24)20-39-42(32)2)41-35(40-23)47(43,44)15-14-33(25-8-4-3-5-9-25)45-22-26-10-6-7-11-29(26)36/h3-13,16-20,33H,14-15,21-22H2,1-2H3.
What are the key properties of 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole?
5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole has a molecular weight of 655.73 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole is sourced from PubChem (CID 134202273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).