N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C49H48F3N11O8S — CID 168946096

IUPACN-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)C6CC(N(C)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C49H48F3N11O8S/c1-25(26-4-7-30(50)8-5-26)71-39-20-27(6-11-37(39)58-72(69,70)49(51)52)42-41-43(60(3)57-42)36(23-54-44(41)53)29-22-55-62(24-29)31-14-16-61(17-15-31)46(66)28-18-33(19-28)59(2)32-9-10-34-35(21-32)48(68)63(47(34)67)38-12-13-40(64)56-45(38)65/h4-11,20-25,28,31,33,38,49,58H,12-19H2,1-3H3,(H2,53,54)(H,56,64,65)/t25-,28?,33?,38?/m0/s1
InChIKeyCCXYMQXJQWRYQV-VQTXHTPASA-N
MW1008.05 g/mol
LogP5.80
Rot. Bonds13

About N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 168946096) has the molecular formula C49H48F3N11O8S and a molecular weight of 1008.05 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 NameN-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 CID168946096
Molecular FormulaC49H48F3N11O8S
Molecular Weight1008.05 g/mol
Exact Mass1007.34
IUPAC NameN-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C(=O)C6CC(N(C)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C49H48F3N11O8S/c1-25(26-4-7-30(50)8-5-26)71-39-20-27(6-11-37(39)58-72(69,70)49(51)52)42-41-43(60(3)57-42)36(23-54-44(41)53)29-22-55-62(24-29)31-14-16-61(17-15-31)46(66)28-18-33(19-28)59(2)32-9-10-34-35(21-32)48(68)63(47(34)67)38-12-13-40(64)56-45(38)65/h4-11,20-25,28,31,33,38,49,58H,12-19H2,1-3H3,(H2,53,54)(H,56,64,65)/t25-,28?,33?,38?/m0/s1
InChIKeyCCXYMQXJQWRYQV-VQTXHTPASA-N
XLogP5.80
TPSA237.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.05
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 168946096) is N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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)C6CC(N(C)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 CCXYMQXJQWRYQV-VQTXHTPASA-N. The full InChI is InChI=1S/C49H48F3N11O8S/c1-25(26-4-7-30(50)8-5-26)71-39-20-27(6-11-37(39)58-72(69,70)49(51)52)42-41-43(60(3)57-42)36(23-54-44(41)53)29-22-55-62(24-29)31-14-16-61(17-15-31)46(66)28-18-33(19-28)59(2)32-9-10-34-35(21-32)48(68)63(47(34)67)38-12-13-40(64)56-45(38)65/h4-11,20-25,28,31,33,38,49,58H,12-19H2,1-3H3,(H2,53,54)(H,56,64,65)/t25-,28?,33?,38?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 1008.05 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-[1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]cyclobutanecarbonyl]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 168946096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).