1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide

C24H21FN4O3S — CID 118671950

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NC3CCOC3)ccc12
InChIInChI=1S/C24H21FN4O3S/c1-33(31)22-13-29(24-26-11-16(12-27-24)18-4-2-3-5-20(18)25)21-10-15(6-7-19(21)22)23(30)28-17-8-9-32-14-17/h2-7,10-13,17H,8-9,14H2,1H3,(H,28,30)
InChIKeyVHHVLZUIXNMTCV-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.48
Rot. Bonds5

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide (PubChem CID 118671950) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
PubChem CID118671950
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide
SMILESCS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NC3CCOC3)ccc12
InChIInChI=1S/C24H21FN4O3S/c1-33(31)22-13-29(24-26-11-16(12-27-24)18-4-2-3-5-20(18)25)21-10-15(6-7-19(21)22)23(30)28-17-8-9-32-14-17/h2-7,10-13,17H,8-9,14H2,1H3,(H,28,30)
InChIKeyVHHVLZUIXNMTCV-UHFFFAOYSA-N
XLogP3.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide (CID 118671950) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide is CS(=O)c1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)NC3CCOC3)ccc12.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide?
The InChIKey is VHHVLZUIXNMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-33(31)22-13-29(24-26-11-16(12-27-24)18-4-2-3-5-20(18)25)21-10-15(6-7-19(21)22)23(30)28-17-8-9-32-14-17/h2-7,10-13,17H,8-9,14H2,1H3,(H,28,30).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinyl-N-(oxolan-3-yl)indole-6-carboxamide is sourced from PubChem (CID 118671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).