1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide

C47H49F2N11O7S — CID 166900139

IUPAC1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide
SMILES[H]/N=C(/c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CC6(O)CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc23)c1F)S(=O)(=O)N(C)CC
InChIInChI=1S/C47H49F2N11O7S/c1-4-55(2)68(66,67)43(50)33-11-12-36(48)40(41(33)49)42(63)35-27-52-44-34(35)23-29(26-51-44)28-5-7-30(8-6-28)58-19-21-59(22-20-58)39(62)25-47(65)14-17-57(18-15-47)31-9-10-32-37(24-31)56(3)54-45(32)60-16-13-38(61)53-46(60)64/h5-12,23-24,26-27,50,65H,4,13-22,25H2,1-3H3,(H,51,52)(H,53,61,64)/b50-43-
InChIKeyDNMJNMCNZFYFOR-BRGRJDHNSA-N
MW950.04 g/mol
LogP4.75
Rot. Bonds11

About 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide

1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide (PubChem CID 166900139) has the molecular formula C47H49F2N11O7S and a molecular weight of 950.04 g/mol. Its IUPAC name is 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide
PubChem CID166900139
Molecular FormulaC47H49F2N11O7S
Molecular Weight950.04 g/mol
Exact Mass949.35
IUPAC Name1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide
SMILES[H]/N=C(/c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CC6(O)CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc23)c1F)S(=O)(=O)N(C)CC
InChIInChI=1S/C47H49F2N11O7S/c1-4-55(2)68(66,67)43(50)33-11-12-36(48)40(41(33)49)42(63)35-27-52-44-34(35)23-29(26-51-44)28-5-7-30(8-6-28)58-19-21-59(22-20-58)39(62)25-47(65)14-17-57(18-15-47)31-9-10-32-37(24-31)56(3)54-45(32)60-16-13-38(61)53-46(60)64/h5-12,23-24,26-27,50,65H,4,13-22,25H2,1-3H3,(H,51,52)(H,53,61,64)/b50-43-
InChIKeyDNMJNMCNZFYFOR-BRGRJDHNSA-N
XLogP4.75
TPSA221.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.04
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide (CID 166900139) is 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide is [H]/N=C(/c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CC6(O)CCN(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)cc4)cc23)c1F)S(=O)(=O)N(C)CC.
What is the InChIKey of 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide?
The InChIKey is DNMJNMCNZFYFOR-BRGRJDHNSA-N. The full InChI is InChI=1S/C47H49F2N11O7S/c1-4-55(2)68(66,67)43(50)33-11-12-36(48)40(41(33)49)42(63)35-27-52-44-34(35)23-29(26-51-44)28-5-7-30(8-6-28)58-19-21-59(22-20-58)39(62)25-47(65)14-17-57(18-15-47)31-9-10-32-37(24-31)56(3)54-45(32)60-16-13-38(61)53-46(60)64/h5-12,23-24,26-27,50,65H,4,13-22,25H2,1-3H3,(H,51,52)(H,53,61,64)/b50-43-.
What are the key properties of 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide?
1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide has a molecular weight of 950.04 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[4-[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-1-imino-N-methylmethanesulfonamide is sourced from PubChem (CID 166900139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).