5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C20H25F5N6O2S2 — CID 167193627

IUPAC5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CN4CCC(F)CC4)nc3C(F)(F)F)n2)CC1
InChIInChI=1S/C20H25F5N6O2S2/c1-35(32,33)31-8-4-13(5-9-31)27-19-26-10-14(22)16(29-19)17-18(20(23,24)25)28-15(34-17)11-30-6-2-12(21)3-7-30/h10,12-13H,2-9,11H2,1H3,(H,26,27,29)
InChIKeyTYLSVULODPGCBV-UHFFFAOYSA-N
MW540.58 g/mol
LogP3.53
Rot. Bonds6

About 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 167193627) has the molecular formula C20H25F5N6O2S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID167193627
Molecular FormulaC20H25F5N6O2S2
Molecular Weight540.58 g/mol
Exact Mass540.14
IUPAC Name5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CN4CCC(F)CC4)nc3C(F)(F)F)n2)CC1
InChIInChI=1S/C20H25F5N6O2S2/c1-35(32,33)31-8-4-13(5-9-31)27-19-26-10-14(22)16(29-19)17-18(20(23,24)25)28-15(34-17)11-30-6-2-12(21)3-7-30/h10,12-13H,2-9,11H2,1H3,(H,26,27,29)
InChIKeyTYLSVULODPGCBV-UHFFFAOYSA-N
XLogP3.53
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 167193627) is 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CN4CCC(F)CC4)nc3C(F)(F)F)n2)CC1.
What is the InChIKey of 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is TYLSVULODPGCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5N6O2S2/c1-35(32,33)31-8-4-13(5-9-31)27-19-26-10-14(22)16(29-19)17-18(20(23,24)25)28-15(34-17)11-30-6-2-12(21)3-7-30/h10,12-13H,2-9,11H2,1H3,(H,26,27,29).
What are the key properties of 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 540.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167193627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).