5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine

C21H18F4N4O4S2 — CID 90329765

IUPAC5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C21H18F4N4O4S2/c22-17-9-12(1-2-15(17)13-10-27-20(26)28-11-13)16-3-4-18(21(23,24)25)29-19(16)35(32,33)14-5-7-34(30,31)8-6-14/h1-4,9-11,14H,5-8H2,(H2,26,27,28)
InChIKeyYCZACRWYEDBCPZ-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.30
Rot. Bonds4

About 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90329765) has the molecular formula C21H18F4N4O4S2 and a molecular weight of 530.53 g/mol. Its IUPAC name is 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90329765
Molecular FormulaC21H18F4N4O4S2
Molecular Weight530.53 g/mol
Exact Mass530.07
IUPAC Name5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C21H18F4N4O4S2/c22-17-9-12(1-2-15(17)13-10-27-20(26)28-11-13)16-3-4-18(21(23,24)25)29-19(16)35(32,33)14-5-7-34(30,31)8-6-14/h1-4,9-11,14H,5-8H2,(H2,26,27,28)
InChIKeyYCZACRWYEDBCPZ-UHFFFAOYSA-N
XLogP3.30
TPSA132.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90329765) is 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)nc3S(=O)(=O)C3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is YCZACRWYEDBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4S2/c22-17-9-12(1-2-15(17)13-10-27-20(26)28-11-13)16-3-4-18(21(23,24)25)29-19(16)35(32,33)14-5-7-34(30,31)8-6-14/h1-4,9-11,14H,5-8H2,(H2,26,27,28).
What are the key properties of 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 530.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,1-dioxothian-4-yl)sulfonyl-6-(trifluoromethyl)-3-pyridinyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90329765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).