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

C50H49F3N12O9S — CID 168946046

IUPACN-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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)CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C50H49F3N12O9S/c1-27(28-6-9-31(51)10-7-28)74-38-22-29(8-11-35(38)59-75(72,73)50(52)53)44-43-45(60(2)58-44)34(25-55-46(43)54)30-24-56-64(26-30)32-14-16-62(17-15-32)40(67)23-41(68)63-20-18-61(19-21-63)36-5-3-4-33-42(36)49(71)65(48(33)70)37-12-13-39(66)57-47(37)69/h3-11,22,24-27,32,37,50,59H,12-21,23H2,1-2H3,(H2,54,55)(H,57,66,69)/t27-,37?/m0/s1
InChIKeyBMFCAEMYYZTDON-YTCZSSRZSA-N
MW1051.08 g/mol
LogP4.63
Rot. Bonds13

About N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 168946046) has the molecular formula C50H49F3N12O9S and a molecular weight of 1051.08 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 CID168946046
Molecular FormulaC50H49F3N12O9S
Molecular Weight1051.08 g/mol
Exact Mass1050.34
IUPAC NameN-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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)CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C50H49F3N12O9S/c1-27(28-6-9-31(51)10-7-28)74-38-22-29(8-11-35(38)59-75(72,73)50(52)53)44-43-45(60(2)58-44)34(25-55-46(43)54)30-24-56-64(26-30)32-14-16-62(17-15-32)40(67)23-41(68)63-20-18-61(19-21-63)36-5-3-4-33-42(36)49(71)65(48(33)70)37-12-13-39(66)57-47(37)69/h3-11,22,24-27,32,37,50,59H,12-21,23H2,1-2H3,(H2,54,55)(H,57,66,69)/t27-,37?/m0/s1
InChIKeyBMFCAEMYYZTDON-YTCZSSRZSA-N
XLogP4.63
TPSA257.36 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.08
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 168946046) is N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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)CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 BMFCAEMYYZTDON-YTCZSSRZSA-N. The full InChI is InChI=1S/C50H49F3N12O9S/c1-27(28-6-9-31(51)10-7-28)74-38-22-29(8-11-35(38)59-75(72,73)50(52)53)44-43-45(60(2)58-44)34(25-55-46(43)54)30-24-56-64(26-30)32-14-16-62(17-15-32)40(67)23-41(68)63-20-18-61(19-21-63)36-5-3-4-33-42(36)49(71)65(48(33)70)37-12-13-39(66)57-47(37)69/h3-11,22,24-27,32,37,50,59H,12-21,23H2,1-2H3,(H2,54,55)(H,57,66,69)/t27-,37?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 1051.08 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-3-oxopropanoyl]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 168946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).