CID 170791955

C22H19B3FN7O3 — CID 170791955

IUPAC—
SMILES[B]C([B])([B])C(O)(O)n1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C22H19B3FN7O3/c1-10-15-7-13(26)3-4-14(15)18-16(30-32(2)31-18)5-11-9-29-33(22(34,35)21(23,24)25)19(11)12-6-17(36-10)20(27)28-8-12/h3-4,6-10,34-35H,5H2,1-2H3,(H2,27,28)/t10-/m1/s1
InChIKeyWBMOQFVOSSOWLY-SNVBAGLBSA-N
MW480.87 g/mol
LogP0.68
Rot. Bonds2

About CID 170791955

CID 170791955 (PubChem CID 170791955) has the molecular formula C22H19B3FN7O3 and a molecular weight of 480.87 g/mol.

Molecular Properties

Compound NameCID 170791955
PubChem CID170791955
Molecular FormulaC22H19B3FN7O3
Molecular Weight480.87 g/mol
Exact Mass481.18
IUPAC Name—
SMILES[B]C([B])([B])C(O)(O)n1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C22H19B3FN7O3/c1-10-15-7-13(26)3-4-14(15)18-16(30-32(2)31-18)5-11-9-29-33(22(34,35)21(23,24)25)19(11)12-6-17(36-10)20(27)28-8-12/h3-4,6-10,34-35H,5H2,1-2H3,(H2,27,28)/t10-/m1/s1
InChIKeyWBMOQFVOSSOWLY-SNVBAGLBSA-N
XLogP0.68
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Zidesamtinib
CID 166560233
3-[(1r)-1-[5-Fluoranyl-2-(1,2,3-Triazol-2-Yl)phenyl]ethoxy]-5-(3-Methyl-1h-Pyrazol-4-Yl)pyridin-2-Amine
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3-[(1r)-1-(5-Fluoro-2-Methoxyphenyl)ethoxy]-5-(1-Methyl-1h-1,2,3-Triazol-5-Yl)pyridin-2-Amine
CID 67467779
14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
CID 71732092
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methoxy-3-pyridinyl)pyrazin-2-amine
CID 89713230
5-(1,3-dimethylpyrazol-4-yl)-3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]pyridin-2-amine
CID 76311144
(16R)-19-amino-13-fluoro-4,16-dimethyl-9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 90644196
(17R)-20-amino-14-fluoro-4,17-dimethyl-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
CID 90644197
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(2-methylpyrazol-3-yl)pyridin-2-amine
CID 67467673
15-Fluoro-3-methyl-11,19-dioxa-3,4,22-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2(6),4,12(17),13,15,20,22-octaen-21-amine
CID 71732097
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(3-methyltriazol-4-yl)pyridin-2-amine
CID 76318349
4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-1-methylpyrazole-3-carbonitrile
CID 76322031

Frequently Asked Questions

What is the IUPAC name of CID 170791955?
The IUPAC name of CID 170791955 (CID 170791955) is not available.
What is the SMILES notation for CID 170791955?
The canonical SMILES for CID 170791955 is [B]C([B])([B])C(O)(O)n1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2.
What is the InChIKey of CID 170791955?
The InChIKey is WBMOQFVOSSOWLY-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H19B3FN7O3/c1-10-15-7-13(26)3-4-14(15)18-16(30-32(2)31-18)5-11-9-29-33(22(34,35)21(23,24)25)19(11)12-6-17(36-10)20(27)28-8-12/h3-4,6-10,34-35H,5H2,1-2H3,(H2,27,28)/t10-/m1/s1.
What are the key properties of CID 170791955?
CID 170791955 has a molecular weight of 480.87 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791955 is sourced from PubChem (CID 170791955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).