CID 168946234

C56H60F3N9O9S2Si — CID 168946234

IUPAC—
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]([Si]NC(=O)CCCCOC(=O)c2ccc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cc2)C(C)(C)C)cc1
InChIInChI=1S/C56H60F3N9O9S2Si/c1-31-49(78-30-63-31)36-12-10-33(11-13-36)27-62-52(71)43-26-40(69)29-68(43)53(72)50(56(3,4)5)80-66-45(70)9-7-8-24-76-54(73)37-16-14-35(15-17-37)41-28-61-51(60)46-47(64-67(6)48(41)46)38-20-23-42(65-79(74,75)55(58)59)44(25-38)77-32(2)34-18-21-39(57)22-19-34/h10-23,25,28,30,32,40,43,50,55,65,69H,7-9,24,26-27,29H2,1-6H3,(H2,60,61)(H,62,71)(H,66,70)/t32-,40+,43-,50+/m0/s1
InChIKeyWARKASQZKKFUDE-MXODDYBLSA-N
MW1152.36 g/mol
LogP8.74
Rot. Bonds21

About CID 168946234

CID 168946234 (PubChem CID 168946234) has the molecular formula C56H60F3N9O9S2Si and a molecular weight of 1152.36 g/mol.

Molecular Properties

Compound NameCID 168946234
PubChem CID168946234
Molecular FormulaC56H60F3N9O9S2Si
Molecular Weight1152.36 g/mol
Exact Mass1151.37
IUPAC Name—
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]([Si]NC(=O)CCCCOC(=O)c2ccc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cc2)C(C)(C)C)cc1
InChIInChI=1S/C56H60F3N9O9S2Si/c1-31-49(78-30-63-31)36-12-10-33(11-13-36)27-62-52(71)43-26-40(69)29-68(43)53(72)50(56(3,4)5)80-66-45(70)9-7-8-24-76-54(73)37-16-14-35(15-17-37)41-28-61-51(60)46-47(64-67(6)48(41)46)38-20-23-42(65-79(74,75)55(58)59)44(25-38)77-32(2)34-18-21-39(57)22-19-34/h10-23,25,28,30,32,40,43,50,55,65,69H,7-9,24,26-27,29H2,1-6H3,(H2,60,61)(H,62,71)(H,66,70)/t32-,40+,43-,50+/m0/s1
InChIKeyWARKASQZKKFUDE-MXODDYBLSA-N
XLogP8.74
TPSA250.06 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.36
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze CID 168946234 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate
CID 176509461
(2S,4R)-1-[(2S)-2-[[2-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168946062
N-[[2-[9-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]nonoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 177100035
(2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168946610
N-[4-[4-amino-7-(6-methoxy-3-pyridinyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946087
N-[4-(4-amino-1-methyl-7-pyridin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
N-[4-[4-amino-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]pyridine-3-carboxamide
CID 168945949
N-[4-(4-amino-1-methyl-7-pyridin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682956
N-[4-[4-amino-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1R)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682997
CID 168946577
CID 168946577
N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175683022

Frequently Asked Questions

What is the IUPAC name of CID 168946234?
The IUPAC name of CID 168946234 (CID 168946234) is not available.
What is the SMILES notation for CID 168946234?
The canonical SMILES for CID 168946234 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]([Si]NC(=O)CCCCOC(=O)c2ccc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cc2)C(C)(C)C)cc1.
What is the InChIKey of CID 168946234?
The InChIKey is WARKASQZKKFUDE-MXODDYBLSA-N. The full InChI is InChI=1S/C56H60F3N9O9S2Si/c1-31-49(78-30-63-31)36-12-10-33(11-13-36)27-62-52(71)43-26-40(69)29-68(43)53(72)50(56(3,4)5)80-66-45(70)9-7-8-24-76-54(73)37-16-14-35(15-17-37)41-28-61-51(60)46-47(64-67(6)48(41)46)38-20-23-42(65-79(74,75)55(58)59)44(25-38)77-32(2)34-18-21-39(57)22-19-34/h10-23,25,28,30,32,40,43,50,55,65,69H,7-9,24,26-27,29H2,1-6H3,(H2,60,61)(H,62,71)(H,66,70)/t32-,40+,43-,50+/m0/s1.
What are the key properties of CID 168946234?
CID 168946234 has a molecular weight of 1152.36 g/mol, XLogP of 8.74, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168946234 is sourced from PubChem (CID 168946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).