CID 170791982

C28H31B2FN8O3 — CID 170791982

IUPAC—
SMILES[B]C([B])(C)n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C28H31B2FN8O3/c1-14(2)23(32)27(40)41-13-34-26-22-9-17(11-33-26)25-16(12-35-39(25)28(4,29)30)8-21-24(37-38(5)36-21)19-7-6-18(31)10-20(19)15(3)42-22/h6-7,9-12,14-15,23H,8,13,32H2,1-5H3,(H,33,34)/t15-,23?/m1/s1
InChIKeyOQDKXPUOIXPOOW-NKTHEXPSSA-N
MW568.23 g/mol
LogP2.79
Rot. Bonds6

About CID 170791982

CID 170791982 (PubChem CID 170791982) has the molecular formula C28H31B2FN8O3 and a molecular weight of 568.23 g/mol.

Molecular Properties

Compound NameCID 170791982
PubChem CID170791982
Molecular FormulaC28H31B2FN8O3
Molecular Weight568.23 g/mol
Exact Mass568.27
IUPAC Name—
SMILES[B]C([B])(C)n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C28H31B2FN8O3/c1-14(2)23(32)27(40)41-13-34-26-22-9-17(11-33-26)25-16(12-35-39(25)28(4,29)30)8-21-24(37-38(5)36-21)19-7-6-18(31)10-20(19)15(3)42-22/h6-7,9-12,14-15,23H,8,13,32H2,1-5H3,(H,33,34)/t15-,23?/m1/s1
InChIKeyOQDKXPUOIXPOOW-NKTHEXPSSA-N
XLogP2.79
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 170791982 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

Zidesamtinib
CID 166560233
5-(1,3-dimethylpyrazol-4-yl)-3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]pyridin-2-amine
CID 76311144
US20250326769, Example 4
CID 164719357
(Method G)
CID 171529186
(Method M)
CID 176024951
(Method B)
CID 176024953
US20250326769, Example 30
CID 177763743
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[3-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 54588488
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 54588542
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 67463510
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-4-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 67469171
3-[1-[5-Fluoro-2-(1-methylimidazol-2-yl)phenyl]ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 68209626

Frequently Asked Questions

What is the IUPAC name of CID 170791982?
The IUPAC name of CID 170791982 (CID 170791982) is not available.
What is the SMILES notation for CID 170791982?
The canonical SMILES for CID 170791982 is [B]C([B])(C)n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2.
What is the InChIKey of CID 170791982?
The InChIKey is OQDKXPUOIXPOOW-NKTHEXPSSA-N. The full InChI is InChI=1S/C28H31B2FN8O3/c1-14(2)23(32)27(40)41-13-34-26-22-9-17(11-33-26)25-16(12-35-39(25)28(4,29)30)8-21-24(37-38(5)36-21)19-7-6-18(31)10-20(19)15(3)42-22/h6-7,9-12,14-15,23H,8,13,32H2,1-5H3,(H,33,34)/t15-,23?/m1/s1.
What are the key properties of CID 170791982?
CID 170791982 has a molecular weight of 568.23 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791982 is sourced from PubChem (CID 170791982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).