CID 123855154

C47H49FN5O3Si — CID 123855154

IUPAC—
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)CF)CC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H49FN5O3Si/c1-46(2,3)34-21-19-33(20-22-34)45(55)52-40-18-12-17-37(43-38-27-41(51-44(38)50-31-49-43)32-23-25-53(26-24-32)42(54)28-48)39(40)29-56-30-47(4,5)57(35-13-8-6-9-14-35)36-15-10-7-11-16-36/h6-23,27,31H,24-26,28-30H2,1-5H3,(H,52,55)(H,49,50,51)
InChIKeyGDTQJHMASWDGIO-UHFFFAOYSA-N
MW779.03 g/mol
LogP8.37
Rot. Bonds12

About CID 123855154

CID 123855154 (PubChem CID 123855154) has the molecular formula C47H49FN5O3Si and a molecular weight of 779.03 g/mol.

Molecular Properties

Compound NameCID 123855154
PubChem CID123855154
Molecular FormulaC47H49FN5O3Si
Molecular Weight779.03 g/mol
Exact Mass778.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)CF)CC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H49FN5O3Si/c1-46(2,3)34-21-19-33(20-22-34)45(55)52-40-18-12-17-37(43-38-27-41(51-44(38)50-31-49-43)32-23-25-53(26-24-32)42(54)28-48)39(40)29-56-30-47(4,5)57(35-13-8-6-9-14-35)36-15-10-7-11-16-36/h6-23,27,31H,24-26,28-30H2,1-5H3,(H,52,55)(H,49,50,51)
InChIKeyGDTQJHMASWDGIO-UHFFFAOYSA-N
XLogP8.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 123153032
CID 123153032
4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid;N,N-dimethylformamide
CID 174715778
1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 86270810
4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 144507652
[4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
CID 118305758
4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169204037
[4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
CID 118305752
methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
CID 86271393
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
CID 90071784
[4-[4-[5-fluoro-2-methyl-3-[[4-[1-(trifluoromethyl)cyclopropyl]benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
CID 118305742
N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
CID 90008391
N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide
CID 147405538

Frequently Asked Questions

What is the IUPAC name of CID 123855154?
The IUPAC name of CID 123855154 (CID 123855154) is not available.
What is the SMILES notation for CID 123855154?
The canonical SMILES for CID 123855154 is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)CF)CC5)cc34)c2COCC(C)(C)[Si](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 123855154?
The InChIKey is GDTQJHMASWDGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN5O3Si/c1-46(2,3)34-21-19-33(20-22-34)45(55)52-40-18-12-17-37(43-38-27-41(51-44(38)50-31-49-43)32-23-25-53(26-24-32)42(54)28-48)39(40)29-56-30-47(4,5)57(35-13-8-6-9-14-35)36-15-10-7-11-16-36/h6-23,27,31H,24-26,28-30H2,1-5H3,(H,52,55)(H,49,50,51).
What are the key properties of CID 123855154?
CID 123855154 has a molecular weight of 779.03 g/mol, XLogP of 8.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123855154 is sourced from PubChem (CID 123855154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).