N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

C83H75ClF3N19O3S — CID 130455758

About N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 130455758) has the molecular formula C83H75ClF3N19O3S and a molecular weight of 1511.16 g/mol. Its IUPAC name is N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• PubChem CID: 130455758
• Molecular Formula: C83H75ClF3N19O3S
• Molecular Weight: 1511.16 g/mol
• Exact Mass: 1509.57
• IUPAC Name: N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• SMILES: Cc1nc(C2CCN(c3ncnc4[nH]c(-c5cccc(Cl)c5)cc34)CC2)[nH]c1-c1cccc(-n2c(-c3cccc(OC(F)(F)F)c3)cc3c(N4CCC(c5nc(C)c(-c6ccc(-n7c(-c8cccc(NS(C)(=O)=O)c8)cc8c(N9CCC(c%10nc(C)c(-c%11ccccc%11)[nH]%10)CC9)ncnc87)cc6)[nH]5)CC4)ncnc32)c1
• InChI: InChI=1S/C83H75ClF3N19O3S/c1-48-71(51-12-6-5-7-13-51)98-74(94-48)53-28-34-103(35-29-53)79-66-43-69(57-15-9-19-61(39-57)101-110(4,107)108)105(81(66)92-46-90-79)62-24-22-52(23-25-62)72-49(2)95-75(99-72)54-30-36-104(37-31-54)80-67-44-70(58-16-11-21-64(41-58)109-83(85,86)87)106(82(67)93-47-91-80)63-20-10-17-59(40-63)73-50(3)96-76(100-73)55-26-32-102(33-27-55)78-65-42-68(97-77(65)88-45-89-78)56-14-8-18-60(84)38-56/h5-25,38-47,53-55,101H,26-37H2,1-4H3,(H,94,98)(H,95,99)(H,96,100)(H,88,89,97)
• InChIKey: GDTVHVXTNNHOTF-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 254.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.16
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 130455758) is N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is Cc1nc(C2CCN(c3ncnc4[nH]c(-c5cccc(Cl)c5)cc34)CC2)[nH]c1-c1cccc(-n2c(-c3cccc(OC(F)(F)F)c3)cc3c(N4CCC(c5nc(C)c(-c6ccc(-n7c(-c8cccc(NS(C)(=O)=O)c8)cc8c(N9CCC(c%10nc(C)c(-c%11ccccc%11)[nH]%10)CC9)ncnc87)cc6)[nH]5)CC4)ncnc32)c1.

What is the InChIKey of N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The InChIKey is GDTVHVXTNNHOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H75ClF3N19O3S/c1-48-71(51-12-6-5-7-13-51)98-74(94-48)53-28-34-103(35-29-53)79-66-43-69(57-15-9-19-61(39-57)101-110(4,107)108)105(81(66)92-46-90-79)62-24-22-52(23-25-62)72-49(2)95-75(99-72)54-30-36-104(37-31-54)80-67-44-70(58-16-11-21-64(41-58)109-83(85,86)87)106(82(67)93-47-91-80)63-20-10-17-59(40-63)73-50(3)96-76(100-73)55-26-32-102(33-27-55)78-65-42-68(97-77(65)88-45-89-78)56-14-8-18-60(84)38-56/h5-25,38-47,53-55,101H,26-37H2,1-4H3,(H,94,98)(H,95,99)(H,96,100)(H,88,89,97).

What are the key properties of N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 1511.16 g/mol, XLogP of 17.60, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-[2-[1-[7-[3-[2-[1-[6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-6-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1H-imidazol-5-yl]phenyl]-4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 130455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).