N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C43H39F3N10O7S — CID 170002928

About N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 170002928) has the molecular formula C43H39F3N10O7S and a molecular weight of 896.91 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 170002928
• Molecular Formula: C43H39F3N10O7S
• Molecular Weight: 896.91 g/mol
• Exact Mass: 896.27
• IUPAC Name: N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)c6ccc7c(N8CCC(=O)NC8=O)coc7c6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C43H39F3N10O7S/c1-23(24-3-7-28(44)8-4-24)63-35-17-25(6-10-32(35)52-64(60,61)42(45)46)38-37-39(53(2)51-38)31(20-48-40(37)47)27-19-49-56(21-27)29-11-14-54(15-12-29)41(58)26-5-9-30-33(22-62-34(30)18-26)55-16-13-36(57)50-43(55)59/h3-10,17-23,29,42,52H,11-16H2,1-2H3,(H2,47,48)(H,50,57,59)/t23-/m0/s1
• InChIKey: JUXMVGDROKOCSC-QHCPKHFHSA-N
• XLogP: 6.99
• TPSA: 212.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 170002928) is N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)c6ccc7c(N8CCC(=O)NC8=O)coc7c6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is JUXMVGDROKOCSC-QHCPKHFHSA-N. The full InChI is InChI=1S/C43H39F3N10O7S/c1-23(24-3-7-28(44)8-4-24)63-35-17-25(6-10-32(35)52-64(60,61)42(45)46)38-37-39(53(2)51-38)31(20-48-40(37)47)27-19-49-56(21-27)29-11-14-54(15-12-29)41(58)26-5-9-30-33(22-62-34(30)18-26)55-16-13-36(57)50-43(55)59/h3-10,17-23,29,42,52H,11-16H2,1-2H3,(H2,47,48)(H,50,57,59)/t23-/m0/s1.

What are the key properties of N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 896.91 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-benzofuran-6-carbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 170002928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).