CID 145360227

C31H46BF3N4O4Si- — CID 145360227

IUPAC—
SMILESC[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2NC(=O)c2cnc(OCC[Si-](C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H46BF3N4O4Si/c1-20-18-39(19-21(2)38(20)7)26-12-11-22(32-42-29(3,4)30(5,6)43-32)15-25(26)37-28(40)23-17-36-27(16-24(23)31(33,34)35)41-13-14-44(8,9)10/h11-12,15-17,20-21H,13-14,18-19H2,1-10H3,(H,37,40)/q-1/t20-,21+
InChIKeyUAHWIWRGHAFGMC-OYRHEFFESA-N
MW634.63 g/mol
LogP5.90
Rot. Bonds8

About CID 145360227

CID 145360227 (PubChem CID 145360227) has the molecular formula C31H46BF3N4O4Si- and a molecular weight of 634.63 g/mol.

Molecular Properties

Compound NameCID 145360227
PubChem CID145360227
Molecular FormulaC31H46BF3N4O4Si-
Molecular Weight634.63 g/mol
Exact Mass634.33
IUPAC Name—
SMILESC[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2NC(=O)c2cnc(OCC[Si-](C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H46BF3N4O4Si/c1-20-18-39(19-21(2)38(20)7)26-12-11-22(32-42-29(3,4)30(5,6)43-32)15-25(26)37-28(40)23-17-36-27(16-24(23)31(33,34)35)41-13-14-44(8,9)10/h11-12,15-17,20-21H,13-14,18-19H2,1-10H3,(H,37,40)/q-1/t20-,21+
InChIKeyUAHWIWRGHAFGMC-OYRHEFFESA-N
XLogP5.90
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
CID 138578347
N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541893
N-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-6-(2-sulfanylethoxy)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 145360215
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 150731625
N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542237
N-[3-(2,4-difluorophenyl)-2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 175031817
N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542053
N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542083
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541749
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
N-[4-fluoro-5-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541722

Frequently Asked Questions

What is the IUPAC name of CID 145360227?
The IUPAC name of CID 145360227 (CID 145360227) is not available.
What is the SMILES notation for CID 145360227?
The canonical SMILES for CID 145360227 is C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2NC(=O)c2cnc(OCC[Si-](C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of CID 145360227?
The InChIKey is UAHWIWRGHAFGMC-OYRHEFFESA-N. The full InChI is InChI=1S/C31H46BF3N4O4Si/c1-20-18-39(19-21(2)38(20)7)26-12-11-22(32-42-29(3,4)30(5,6)43-32)15-25(26)37-28(40)23-17-36-27(16-24(23)31(33,34)35)41-13-14-44(8,9)10/h11-12,15-17,20-21H,13-14,18-19H2,1-10H3,(H,37,40)/q-1/t20-,21+.
What are the key properties of CID 145360227?
CID 145360227 has a molecular weight of 634.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145360227 is sourced from PubChem (CID 145360227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).