4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C17H18ClF3N4O — CID 167426355

IUPAC4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-16(26)4-2-10(3-5-16)25-12-6-15(18)24-7-11(12)13-8-23-14(9-22-13)17(19,20)21/h6-10,26H,2-5H2,1H3,(H,24,25)
InChIKeyYJPMWBILWPBDHW-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.32
Rot. Bonds3

About 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 167426355) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID167426355
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cnc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H18ClF3N4O/c1-16(26)4-2-10(3-5-16)25-12-6-15(18)24-7-11(12)13-8-23-14(9-22-13)17(19,20)21/h6-10,26H,2-5H2,1H3,(H,24,25)
InChIKeyYJPMWBILWPBDHW-UHFFFAOYSA-N
XLogP4.32
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 167426355) is 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2cnc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is YJPMWBILWPBDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-16(26)4-2-10(3-5-16)25-12-6-15(18)24-7-11(12)13-8-23-14(9-22-13)17(19,20)21/h6-10,26H,2-5H2,1H3,(H,24,25).
What are the key properties of 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 386.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[5-(trifluoromethyl)pyrazin-2-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 167426355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).