CID 176684228

C23H19B2F5N6O2 — CID 176684228

IUPAC—
SMILES[B]C([B])(Nc1ccc(C(F)(F)F)cn1)C1C(C)OC(F)(F)CN1C(=O)c1nc(C)ccc1-c1ncccn1
InChIInChI=1S/C23H19B2F5N6O2/c1-12-4-6-15(19-31-8-3-9-32-19)17(34-12)20(37)36-11-21(26,27)38-13(2)18(36)22(24,25)35-16-7-5-14(10-33-16)23(28,29)30/h3-10,13,18H,11H2,1-2H3,(H,33,35)
InChIKeyJCKUXFAZCMJLSW-UHFFFAOYSA-N
MW528.06 g/mol
LogP3.19
Rot. Bonds5

About CID 176684228

CID 176684228 (PubChem CID 176684228) has the molecular formula C23H19B2F5N6O2 and a molecular weight of 528.06 g/mol.

Molecular Properties

Compound NameCID 176684228
PubChem CID176684228
Molecular FormulaC23H19B2F5N6O2
Molecular Weight528.06 g/mol
Exact Mass528.17
IUPAC Name—
SMILES[B]C([B])(Nc1ccc(C(F)(F)F)cn1)C1C(C)OC(F)(F)CN1C(=O)c1nc(C)ccc1-c1ncccn1
InChIInChI=1S/C23H19B2F5N6O2/c1-12-4-6-15(19-31-8-3-9-32-19)17(34-12)20(37)36-11-21(26,27)38-13(2)18(36)22(24,25)35-16-7-5-14(10-33-16)23(28,29)30/h3-10,13,18H,11H2,1-2H3,(H,33,35)
InChIKeyJCKUXFAZCMJLSW-UHFFFAOYSA-N
XLogP3.19
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 53.19
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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 130298545
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,4R)-4-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 173004112
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 176684329
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,3R,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939858
[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 59363724
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90405686
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876639
[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 78129003
[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46219305
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]methanone
CID 162587362
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1R,4R,6R)-4-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414484
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[5-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 75598286

Frequently Asked Questions

What is the IUPAC name of CID 176684228?
The IUPAC name of CID 176684228 (CID 176684228) is not available.
What is the SMILES notation for CID 176684228?
The canonical SMILES for CID 176684228 is [B]C([B])(Nc1ccc(C(F)(F)F)cn1)C1C(C)OC(F)(F)CN1C(=O)c1nc(C)ccc1-c1ncccn1.
What is the InChIKey of CID 176684228?
The InChIKey is JCKUXFAZCMJLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19B2F5N6O2/c1-12-4-6-15(19-31-8-3-9-32-19)17(34-12)20(37)36-11-21(26,27)38-13(2)18(36)22(24,25)35-16-7-5-14(10-33-16)23(28,29)30/h3-10,13,18H,11H2,1-2H3,(H,33,35).
What are the key properties of CID 176684228?
CID 176684228 has a molecular weight of 528.06 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176684228 is sourced from PubChem (CID 176684228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).