1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol

C27H23F3N4O2 — CID 175189975

IUPAC1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)n4)c3c2)CCCCC1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-8-6-21(7-9-22)32-25-31-16-11-24(33-25)34-17-12-20-5-4-19(18-23(20)34)10-15-26(35)13-2-1-3-14-26/h4-9,11-12,16-18,35H,1-3,13-14H2,(H,31,32,33)
InChIKeyOEHJERMQYVRMFQ-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.11
Rot. Bonds4

About 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol

1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol (PubChem CID 175189975) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
PubChem CID175189975
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)n4)c3c2)CCCCC1
InChIInChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-8-6-21(7-9-22)32-25-31-16-11-24(33-25)34-17-12-20-5-4-19(18-23(20)34)10-15-26(35)13-2-1-3-14-26/h4-9,11-12,16-18,35H,1-3,13-14H2,(H,31,32,33)
InChIKeyOEHJERMQYVRMFQ-UHFFFAOYSA-N
XLogP6.11
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol
CID 175200552
3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 162517055
N-[4-(3-cyclohexylpropoxy)phenyl]-4-indol-1-ylpyrimidin-2-amine
CID 142745754
[4-[[4-[6-[2-(1-hydroxycyclopentyl)ethynyl]-2,3-dihydroindol-1-yl]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58221917
1-(2-naphthalen-2-ylethynyl)cyclohexan-1-ol
CID 24795543
1-[4-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
CID 59286989
2-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80769352
4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112901579
aniline;6-bromo-1-(2-chloropyrimidin-4-yl)indole;4-(6-bromoindol-1-yl)-N-phenylpyrimidin-2-amine;methane
CID 157438091
4-N-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141033852
N-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol (CID 175189975) is 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol is OC1(C#Cc2ccc3ccn(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)n4)c3c2)CCCCC1.
What is the InChIKey of 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is OEHJERMQYVRMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-27(29,30)36-22-8-6-21(7-9-22)32-25-31-16-11-24(33-25)34-17-12-20-5-4-19(18-23(20)34)10-15-26(35)13-2-1-3-14-26/h4-9,11-12,16-18,35H,1-3,13-14H2,(H,31,32,33).
What are the key properties of 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol?
1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 492.50 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]indol-6-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 175189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).