(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

C25H28F3N7O2 — CID 135374745

IUPAC(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
SMILESCn1cnc2c(Nc3ccn(-c4ccccn4)n3)cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc21
InChIInChI=1S/C25H28F3N7O2/c1-34-15-31-24-19(32-22-9-11-35(33-22)23-4-2-3-10-29-23)12-18(13-20(24)34)37-17-7-5-16(6-8-17)30-14-21(36)25(26,27)28/h2-4,9-13,15-17,21,30,36H,5-8,14H2,1H3,(H,32,33)/t16?,17?,21-/m1/s1
InChIKeyHSHRFEDRMXPVSY-MYKUNDNFSA-N
MW515.54 g/mol
LogP4.10
Rot. Bonds8

About (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (PubChem CID 135374745) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
PubChem CID135374745
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol
SMILESCn1cnc2c(Nc3ccn(-c4ccccn4)n3)cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc21
InChIInChI=1S/C25H28F3N7O2/c1-34-15-31-24-19(32-22-9-11-35(33-22)23-4-2-3-10-29-23)12-18(13-20(24)34)37-17-7-5-16(6-8-17)30-14-21(36)25(26,27)28/h2-4,9-13,15-17,21,30,36H,5-8,14H2,1H3,(H,32,33)/t16?,17?,21-/m1/s1
InChIKeyHSHRFEDRMXPVSY-MYKUNDNFSA-N
XLogP4.10
TPSA102.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol (CID 135374745) is (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is Cn1cnc2c(Nc3ccn(-c4ccccn4)n3)cc(OC3CCC(NC[C@@H](O)C(F)(F)F)CC3)cc21.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
The InChIKey is HSHRFEDRMXPVSY-MYKUNDNFSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-34-15-31-24-19(32-22-9-11-35(33-22)23-4-2-3-10-29-23)12-18(13-20(24)34)37-17-7-5-16(6-8-17)30-14-21(36)25(26,27)28/h2-4,9-13,15-17,21,30,36H,5-8,14H2,1H3,(H,32,33)/t16?,17?,21-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol has a molecular weight of 515.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[[4-[3-methyl-7-[(1-pyridin-2-ylpyrazol-3-yl)amino]benzimidazol-5-yl]oxycyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 135374745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).