N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C18H20F3N7O2S2 — CID 171469069

IUPACN-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cnc(-c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C18H20F3N7O2S2/c1-11-7-22-16(31-11)15-14(18(19,20)21)9-23-17(26-15)25-12-3-5-28(6-4-12)32(29,30)13-8-24-27(2)10-13/h7-10,12H,3-6H2,1-2H3,(H,23,25,26)
InChIKeyFJNXOMBZRNGKRE-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.93
Rot. Bonds5

About N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171469069) has the molecular formula C18H20F3N7O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171469069
Molecular FormulaC18H20F3N7O2S2
Molecular Weight487.53 g/mol
Exact Mass487.11
IUPAC NameN-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cnc(-c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc2C(F)(F)F)s1
InChIInChI=1S/C18H20F3N7O2S2/c1-11-7-22-16(31-11)15-14(18(19,20)21)9-23-17(26-15)25-12-3-5-28(6-4-12)32(29,30)13-8-24-27(2)10-13/h7-10,12H,3-6H2,1-2H3,(H,23,25,26)
InChIKeyFJNXOMBZRNGKRE-UHFFFAOYSA-N
XLogP2.93
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 171469069) is N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cnc(-c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc2C(F)(F)F)s1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FJNXOMBZRNGKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2S2/c1-11-7-22-16(31-11)15-14(18(19,20)21)9-23-17(26-15)25-12-3-5-28(6-4-12)32(29,30)13-8-24-27(2)10-13/h7-10,12H,3-6H2,1-2H3,(H,23,25,26).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 487.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171469069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).