3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide

C43H41F3N10O7S — CID 168946101

IUPAC3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)c6cccc(C(=O)NC7CCC(=O)NC7=O)c6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C43H41F3N10O7S/c1-23(24-6-9-29(44)10-7-24)63-34-19-25(8-11-32(34)53-64(61,62)43(45)46)37-36-38(54(2)52-37)31(21-48-39(36)47)28-20-49-56(22-28)30-14-16-55(17-15-30)42(60)27-5-3-4-26(18-27)40(58)50-33-12-13-35(57)51-41(33)59/h3-11,18-23,30,33,43,53H,12-17H2,1-2H3,(H2,47,48)(H,50,58)(H,51,57,59)/t23-,33?/m0/s1
InChIKeyOPUWFVQVZYHFPO-SBYCOZGSSA-N
MW898.92 g/mol
LogP5.34
Rot. Bonds12

About 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide

3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 168946101) has the molecular formula C43H41F3N10O7S and a molecular weight of 898.92 g/mol. Its IUPAC name is 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide
PubChem CID168946101
Molecular FormulaC43H41F3N10O7S
Molecular Weight898.92 g/mol
Exact Mass898.28
IUPAC Name3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)c6cccc(C(=O)NC7CCC(=O)NC7=O)c6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C43H41F3N10O7S/c1-23(24-6-9-29(44)10-7-24)63-34-19-25(8-11-32(34)53-64(61,62)43(45)46)37-36-38(54(2)52-37)31(21-48-39(36)47)28-20-49-56(22-28)30-14-16-55(17-15-30)42(60)27-5-3-4-26(18-27)40(58)50-33-12-13-35(57)51-41(33)59/h3-11,18-23,30,33,43,53H,12-17H2,1-2H3,(H2,47,48)(H,50,58)(H,51,57,59)/t23-,33?/m0/s1
InChIKeyOPUWFVQVZYHFPO-SBYCOZGSSA-N
XLogP5.34
TPSA225.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.92
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide with MolForge

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Related Compounds

CID 122668802
CID 122668802
CID 122668766
CID 122668766
CID 168945209
CID 168945209
CID 168945218
CID 168945218
CID 168945261
CID 168945261
CID 168945344
CID 168945344
CID 168945374
CID 168945374
CID 168946001
CID 168946001
CID 168946002
CID 168946002
CID 168946013
CID 168946013
CID 168946019
CID 168946019
CID 168946032
CID 168946032

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide?
The IUPAC name of 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 168946101) is 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide.
What is the SMILES notation for 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide?
The canonical SMILES for 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)c6cccc(C(=O)NC7CCC(=O)NC7=O)c6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide?
The InChIKey is OPUWFVQVZYHFPO-SBYCOZGSSA-N. The full InChI is InChI=1S/C43H41F3N10O7S/c1-23(24-6-9-29(44)10-7-24)63-34-19-25(8-11-32(34)53-64(61,62)43(45)46)37-36-38(54(2)52-37)31(21-48-39(36)47)28-20-49-56(22-28)30-14-16-55(17-15-30)42(60)27-5-3-4-26(18-27)40(58)50-33-12-13-35(57)51-41(33)59/h3-11,18-23,30,33,43,53H,12-17H2,1-2H3,(H2,47,48)(H,50,58)(H,51,57,59)/t23-,33?/m0/s1.
What are the key properties of 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide?
3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 898.92 g/mol, XLogP of 5.34, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carbonyl]-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 168946101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).