N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

C70H84F11N23O2S3 — CID 159783071

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (PubChem CID 159783071) has the molecular formula C70H84F11N23O2S3 and a molecular weight of 1584.78 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• PubChem CID: 159783071
• Molecular Formula: C70H84F11N23O2S3
• Molecular Weight: 1584.78 g/mol
• Exact Mass: 1583.62
• IUPAC Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H25F4N7OS.C23H22F4N8S.C23H23F3N8OS.7H2/c1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-12-7-18(33-32-12)29-17-9-19(35-10-22(24,11-35)13-3-4-13)31-21(30-17)36-14-5-6-15-16(8-14)34(2)20(28-15)23(25,26)27;1-12-7-18(32-31-12)28-17-9-19(34-10-22(35,11-34)13-3-4-13)30-21(29-17)36-14-5-6-15-16(8-14)33(2)20(27-15)23(24,25)26;;;;;;;/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);5-9,13H,3-4,10-11H2,1-2H3,(H2,29,30,31,32,33);5-9,13,35H,3-4,10-11H2,1-2H3,(H2,28,29,30,31,32);7*1H
• InChIKey: NHPNJZLNYPHNFR-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 294.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1584.78
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (CID 159783071) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The InChIKey is NHPNJZLNYPHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7OS.C23H22F4N8S.C23H23F3N8OS.7H2/c1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-12-7-18(33-32-12)29-17-9-19(35-10-22(24,11-35)13-3-4-13)31-21(30-17)36-14-5-6-15-16(8-14)34(2)20(28-15)23(25,26)27;1-12-7-18(32-31-12)28-17-9-19(34-10-22(35,11-34)13-3-4-13)30-21(29-17)36-14-5-6-15-16(8-14)33(2)20(27-15)23(24,25)26;;;;;;;/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);5-9,13H,3-4,10-11H2,1-2H3,(H2,29,30,31,32,33);5-9,13,35H,3-4,10-11H2,1-2H3,(H2,28,29,30,31,32);7*1H.

What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen has a molecular weight of 1584.78 g/mol, XLogP of 16.86, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is sourced from PubChem (CID 159783071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).