4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

C26H34ClF4N5O2 — CID 70794052

IUPAC4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(NCCOC(F)(F)F)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C26H34ClF4N5O2/c1-25(8-11-37-12-9-25)16-34-24-21(28)6-7-22(36-24)19-14-23(33-15-20(19)27)35-18-4-2-17(3-5-18)32-10-13-38-26(29,30)31/h6-7,14-15,17-18,32H,2-5,8-13,16H2,1H3,(H,33,35)(H,34,36)
InChIKeySDCISIAMVSZCOZ-UHFFFAOYSA-N
MW560.04 g/mol
LogP6.01
Rot. Bonds10

About 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (PubChem CID 70794052) has the molecular formula C26H34ClF4N5O2 and a molecular weight of 560.04 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
PubChem CID70794052
Molecular FormulaC26H34ClF4N5O2
Molecular Weight560.04 g/mol
Exact Mass559.23
IUPAC Name4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
SMILESCC1(CNc2nc(-c3cc(NC4CCC(NCCOC(F)(F)F)CC4)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C26H34ClF4N5O2/c1-25(8-11-37-12-9-25)16-34-24-21(28)6-7-22(36-24)19-14-23(33-15-20(19)27)35-18-4-2-17(3-5-18)32-10-13-38-26(29,30)31/h6-7,14-15,17-18,32H,2-5,8-13,16H2,1H3,(H,33,35)(H,34,36)
InChIKeySDCISIAMVSZCOZ-UHFFFAOYSA-N
XLogP6.01
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.04
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine (CID 70794052) is 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is CC1(CNc2nc(-c3cc(NC4CCC(NCCOC(F)(F)F)CC4)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
The InChIKey is SDCISIAMVSZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF4N5O2/c1-25(8-11-37-12-9-25)16-34-24-21(28)6-7-22(36-24)19-14-23(33-15-20(19)27)35-18-4-2-17(3-5-18)32-10-13-38-26(29,30)31/h6-7,14-15,17-18,32H,2-5,8-13,16H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine has a molecular weight of 560.04 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 70794052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).