CID 156662245

C26H24BF3N5O3 — CID 156662245

IUPAC—
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C26H24BF3N5O3/c1-15(2)38-22-5-4-18(26(28,29)30)10-21(22)34-24-32-7-6-20(33-24)16-8-17(11-31)23-19(9-16)25(3,13-36)12-35(23)27-14-37/h4-10,14-15,36H,12-13H2,1-3H3,(H,32,33,34)
InChIKeyZWSOSODVHRUQFN-UHFFFAOYSA-N
MW522.32 g/mol
LogP4.44
Rot. Bonds8

About CID 156662245

CID 156662245 (PubChem CID 156662245) has the molecular formula C26H24BF3N5O3 and a molecular weight of 522.32 g/mol.

Molecular Properties

Compound NameCID 156662245
PubChem CID156662245
Molecular FormulaC26H24BF3N5O3
Molecular Weight522.32 g/mol
Exact Mass522.19
IUPAC Name—
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3[B]C=O)n1
InChIInChI=1S/C26H24BF3N5O3/c1-15(2)38-22-5-4-18(26(28,29)30)10-21(22)34-24-32-7-6-20(33-24)16-8-17(11-31)23-19(9-16)25(3,13-36)12-35(23)27-14-37/h4-10,14-15,36H,12-13H2,1-3H3,(H,32,33,34)
InChIKeyZWSOSODVHRUQFN-UHFFFAOYSA-N
XLogP4.44
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270628
3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide
CID 130270664
(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270771
(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270954
(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271143
5-[2-[(4,4-Difluoro-2,3-dihydrochromen-6-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580726
5-[2-[(6-chloro-3,4-dihydro-2H-chromen-8-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580552
5-[2-[[1-[2-(Dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580718
3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580742
(3R)-5-[2-[[6-chloro-3-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580755
5-[2-[(1-Acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580760
(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580786

Frequently Asked Questions

What is the IUPAC name of CID 156662245?
The IUPAC name of CID 156662245 (CID 156662245) is not available.
What is the SMILES notation for CID 156662245?
The canonical SMILES for CID 156662245 is CC(C)Oc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3[B]C=O)n1.
What is the InChIKey of CID 156662245?
The InChIKey is ZWSOSODVHRUQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BF3N5O3/c1-15(2)38-22-5-4-18(26(28,29)30)10-21(22)34-24-32-7-6-20(33-24)16-8-17(11-31)23-19(9-16)25(3,13-36)12-35(23)27-14-37/h4-10,14-15,36H,12-13H2,1-3H3,(H,32,33,34).
What are the key properties of CID 156662245?
CID 156662245 has a molecular weight of 522.32 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662245 is sourced from PubChem (CID 156662245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).