7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen

C73H84F11N23O3S3 — CID 158046826

About 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen

7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158046826) has the molecular formula C73H84F11N23O3S3 and a molecular weight of 1636.81 g/mol. Its IUPAC name is 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158046826
• Molecular Formula: C73H84F11N23O3S3
• Molecular Weight: 1636.81 g/mol
• Exact Mass: 1635.61
• IUPAC Name: 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4ccn(CC(F)(F)F)c(=O)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H29F3N8O2S.C25H23F4N7OS.C22H20F4N8S.6H2/c1-16-12-21(35-34-16)31-20-13-22(37-14-18(15-37)36-8-10-39-11-9-36)33-24(32-20)40-19-4-2-17(3-5-19)30-23(38)25(6-7-25)26(27,28)29;1-14-8-20(34-33-14)30-19-10-21(36-11-24(26,12-36)16-3-4-16)32-23(31-19)38-17-5-2-15-6-7-35(13-25(27,28)29)22(37)18(15)9-17;1-12-6-17(32-31-12)28-16-7-19(34-10-21(23,11-34)13-2-3-13)30-20(29-16)35-14-4-5-18-27-15(22(24,25)26)9-33(18)8-14;;;;;;/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,30,38)(H2,31,32,33,34,35);2,5-10,16H,3-4,11-13H2,1H3,(H2,30,31,32,33,34);4-9,13H,2-3,10-11H2,1H3,(H2,28,29,30,31,32);6*1H
• InChIKey: FJABULKLLCSPPB-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 290.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.81
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen (CID 158046826) is 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4ccn(CC(F)(F)F)c(=O)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is FJABULKLLCSPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2S.C25H23F4N7OS.C22H20F4N8S.6H2/c1-16-12-21(35-34-16)31-20-13-22(37-14-18(15-37)36-8-10-39-11-9-36)33-24(32-20)40-19-4-2-17(3-5-19)30-23(38)25(6-7-25)26(27,28)29;1-14-8-20(34-33-14)30-19-10-21(36-11-24(26,12-36)16-3-4-16)32-23(31-19)38-17-5-2-15-6-7-35(13-25(27,28)29)22(37)18(15)9-17;1-12-6-17(32-31-12)28-16-7-19(34-10-21(23,11-34)13-2-3-13)30-20(29-16)35-14-4-5-18-27-15(22(24,25)26)9-33(18)8-14;;;;;;/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,30,38)(H2,31,32,33,34,35);2,5-10,16H,3-4,11-13H2,1H3,(H2,30,31,32,33,34);4-9,13H,2-3,10-11H2,1H3,(H2,28,29,30,31,32);6*1H.

What are the key properties of 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen?

7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1636.81 g/mol, XLogP of 15.91, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158046826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).