CID 170730856

C19H21B3F2N6O4 — CID 170730856

IUPAC—
SMILES[B]C([B])(O)C([B])(O)Oc1cnc(NC(C)=O)cc1Nc1cc(NC2CCC2)nc(C(C)(F)F)n1
InChIInChI=1S/C19H21B3F2N6O4/c1-9(31)26-13-6-11(12(8-25-13)34-19(22,33)18(20,21)32)28-15-7-14(27-10-4-3-5-10)29-16(30-15)17(2,23)24/h6-8,10,32-33H,3-5H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyFUVUCEMRJKAZPL-UHFFFAOYSA-N
MW467.85 g/mol
LogP0.83
Rot. Bonds9

About CID 170730856

CID 170730856 (PubChem CID 170730856) has the molecular formula C19H21B3F2N6O4 and a molecular weight of 467.85 g/mol.

Molecular Properties

Compound NameCID 170730856
PubChem CID170730856
Molecular FormulaC19H21B3F2N6O4
Molecular Weight467.85 g/mol
Exact Mass468.19
IUPAC Name—
SMILES[B]C([B])(O)C([B])(O)Oc1cnc(NC(C)=O)cc1Nc1cc(NC2CCC2)nc(C(C)(F)F)n1
InChIInChI=1S/C19H21B3F2N6O4/c1-9(31)26-13-6-11(12(8-25-13)34-19(22,33)18(20,21)32)28-15-7-14(27-10-4-3-5-10)29-16(30-15)17(2,23)24/h6-8,10,32-33H,3-5H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyFUVUCEMRJKAZPL-UHFFFAOYSA-N
XLogP0.83
TPSA141.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.85
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 170730856 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

N-[4-[[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[(2S)-2-methoxypropoxy]-2-pyridinyl]acetamide
CID 170730824
N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
CID 175990672
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetamide
CID 170730971
N-[4-[[2-(1,1-difluoroethyl)-6-propan-2-ylpyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
CID 170731337
N-[4-[[2-(1,1-difluoroethyl)-6-propan-2-ylpyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
CID 170730400
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[[(2R)-5-oxooxolan-2-yl]methoxy]-2-pyridinyl]acetamide
CID 175990770
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(4,6-dimethylpyrimidin-5-yl)methoxy]-2-pyridinyl]acetamide
CID 170730658
N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
CID 175990957
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]acetamide
CID 175990718
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[[(3R)-3-fluorooxan-3-yl]methoxy]-2-pyridinyl]acetamide
CID 175990969
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2-methoxyphenyl)methoxy]-2-pyridinyl]acetamide
CID 170730480
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(pyridin-3-ylmethoxy)-2-pyridinyl]acetamide
CID 170731313

Frequently Asked Questions

What is the IUPAC name of CID 170730856?
The IUPAC name of CID 170730856 (CID 170730856) is not available.
What is the SMILES notation for CID 170730856?
The canonical SMILES for CID 170730856 is [B]C([B])(O)C([B])(O)Oc1cnc(NC(C)=O)cc1Nc1cc(NC2CCC2)nc(C(C)(F)F)n1.
What is the InChIKey of CID 170730856?
The InChIKey is FUVUCEMRJKAZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21B3F2N6O4/c1-9(31)26-13-6-11(12(8-25-13)34-19(22,33)18(20,21)32)28-15-7-14(27-10-4-3-5-10)29-16(30-15)17(2,23)24/h6-8,10,32-33H,3-5H2,1-2H3,(H3,25,26,27,28,29,30,31).
What are the key properties of CID 170730856?
CID 170730856 has a molecular weight of 467.85 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170730856 is sourced from PubChem (CID 170730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).