CID 174116244

C30H33BN8O2P2S — CID 174116244

IUPAC—
SMILES[B]c1c(C)ccc(C(P)P)c1-c1cnc(CSC2CC2)c(C(=O)Nc2cnn(Cc3cnc(N4CC[C@@H](C)C4=O)nc3)c2)n1
InChIInChI=1S/C30H33BN8O2P2S/c1-16-3-6-21(29(42)43)24(25(16)31)22-12-32-23(15-44-20-4-5-20)26(37-22)27(40)36-19-11-35-38(14-19)13-18-9-33-30(34-10-18)39-8-7-17(2)28(39)41/h3,6,9-12,14,17,20,29H,4-5,7-8,13,15,42-43H2,1-2H3,(H,36,40)/t17-/m1/s1
InChIKeyPPTGCVDGQFZOGR-QGZVFWFLSA-N
MW642.48 g/mol
LogP4.05
Rot. Bonds10

About CID 174116244

CID 174116244 (PubChem CID 174116244) has the molecular formula C30H33BN8O2P2S and a molecular weight of 642.48 g/mol.

Molecular Properties

Compound NameCID 174116244
PubChem CID174116244
Molecular FormulaC30H33BN8O2P2S
Molecular Weight642.48 g/mol
Exact Mass642.20
IUPAC Name—
SMILES[B]c1c(C)ccc(C(P)P)c1-c1cnc(CSC2CC2)c(C(=O)Nc2cnn(Cc3cnc(N4CC[C@@H](C)C4=O)nc3)c2)n1
InChIInChI=1S/C30H33BN8O2P2S/c1-16-3-6-21(29(42)43)24(25(16)31)22-12-32-23(15-44-20-4-5-20)26(37-22)27(40)36-19-11-35-38(14-19)13-18-9-33-30(34-10-18)39-8-7-17(2)28(39)41/h3,6,9-12,14,17,20,29H,4-5,7-8,13,15,42-43H2,1-2H3,(H,36,40)/t17-/m1/s1
InChIKeyPPTGCVDGQFZOGR-QGZVFWFLSA-N
XLogP4.05
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 174116215
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 166898700
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[5-chloro-6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
CID 162520227
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679527
6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[1-[2-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 170223759
6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 168679530
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1S,2R,5R)-2-[(1S)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 174158880
N-(1-benzylpyrazol-4-yl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55948220
6-[3-cyano-2-fluoro-6-[fluoro(iodo)methyl]phenyl]-3-methyl-N-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
CID 170223621
3-amino-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212451
N-(1-benzylpyrazol-4-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 60552750
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 162520357

Frequently Asked Questions

What is the IUPAC name of CID 174116244?
The IUPAC name of CID 174116244 (CID 174116244) is not available.
What is the SMILES notation for CID 174116244?
The canonical SMILES for CID 174116244 is [B]c1c(C)ccc(C(P)P)c1-c1cnc(CSC2CC2)c(C(=O)Nc2cnn(Cc3cnc(N4CC[C@@H](C)C4=O)nc3)c2)n1.
What is the InChIKey of CID 174116244?
The InChIKey is PPTGCVDGQFZOGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H33BN8O2P2S/c1-16-3-6-21(29(42)43)24(25(16)31)22-12-32-23(15-44-20-4-5-20)26(37-22)27(40)36-19-11-35-38(14-19)13-18-9-33-30(34-10-18)39-8-7-17(2)28(39)41/h3,6,9-12,14,17,20,29H,4-5,7-8,13,15,42-43H2,1-2H3,(H,36,40)/t17-/m1/s1.
What are the key properties of CID 174116244?
CID 174116244 has a molecular weight of 642.48 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116244 is sourced from PubChem (CID 174116244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).