[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C67H58F12N12O6S — CID 90314302

IUPAC[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1.Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C23H20F4N4O2.C22H18F4N4O3S.C22H20F4N4O/c24-19-9-13(1-3-17(19)20-11-30-21(28)12-29-20)16-4-2-14(23(25,26)27)10-18(16)22(33)31-7-5-15(32)6-8-31;23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30;1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h1-4,9-12,15,32H,5-8H2,(H2,28,30);1-4,9-12H,5-8H2,(H2,27,28,29);4-11H,1-3H3,(H,30,31)(H2,27,28,29)
InChIKeyXFGPKGMSIJJANT-UHFFFAOYSA-N
MW1387.32 g/mol
LogP12.65
Rot. Bonds9

About [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 90314302) has the molecular formula C67H58F12N12O6S and a molecular weight of 1387.32 g/mol. Its IUPAC name is [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID90314302
Molecular FormulaC67H58F12N12O6S
Molecular Weight1387.32 g/mol
Exact Mass1386.41
IUPAC Name[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1.Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C23H20F4N4O2.C22H18F4N4O3S.C22H20F4N4O/c24-19-9-13(1-3-17(19)20-11-30-21(28)12-29-20)16-4-2-14(23(25,26)27)10-18(16)22(33)31-7-5-15(32)6-8-31;23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30;1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h1-4,9-12,15,32H,5-8H2,(H2,28,30);1-4,9-12H,5-8H2,(H2,27,28,29);4-11H,1-3H3,(H,30,31)(H2,27,28,29)
InChIKeyXFGPKGMSIJJANT-UHFFFAOYSA-N
XLogP12.65
TPSA279.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.32
LogP ≤ 512.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 90314302) is [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCC(O)CC3)cc2F)cn1.Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is XFGPKGMSIJJANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2.C22H18F4N4O3S.C22H20F4N4O/c24-19-9-13(1-3-17(19)20-11-30-21(28)12-29-20)16-4-2-14(23(25,26)27)10-18(16)22(33)31-7-5-15(32)6-8-31;23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30;1-21(2,3)30-19(31)17-9-14(22(24,25)26)5-7-15(17)12-4-6-16(18(23)8-12)13-10-28-20(27)29-11-13/h1-4,9-12,15,32H,5-8H2,(H2,28,30);1-4,9-12H,5-8H2,(H2,27,28,29);4-11H,1-3H3,(H,30,31)(H2,27,28,29).
What are the key properties of [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 1387.32 g/mol, XLogP of 12.65, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide;[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 90314302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).