4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C26H35F3N4O2 — CID 67694386

IUPAC4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(F)CCOCC4)c3)c(F)cn2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-34-13-10-30-19-3-5-20(6-4-19)33-25-15-21(23(28)16-31-25)18-2-7-22(27)24(14-18)32-17-26(29)8-11-35-12-9-26/h2,7,14-16,19-20,30,32H,3-6,8-13,17H2,1H3,(H,31,33)
InChIKeyBQYSDWOVCJYTGK-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.92
Rot. Bonds10

About 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67694386) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID67694386
Molecular FormulaC26H35F3N4O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Name4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(F)CCOCC4)c3)c(F)cn2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-34-13-10-30-19-3-5-20(6-4-19)33-25-15-21(23(28)16-31-25)18-2-7-22(27)24(14-18)32-17-26(29)8-11-35-12-9-26/h2,7,14-16,19-20,30,32H,3-6,8-13,17H2,1H3,(H,31,33)
InChIKeyBQYSDWOVCJYTGK-UHFFFAOYSA-N
XLogP4.92
TPSA67.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-[4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-5-fluoro-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67689972
4-N-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691998
4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692061
4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692090
4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123207168
4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67691734
4-N-[5-fluoro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67635865
4-[[[5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 67636330
4-N-[5-fluoro-4-[6-[[4-(methyliminomethyl)oxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123195589
4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
CID 67689933
1-[[4-fluoro-3-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 67693269
4-N-[5-fluoro-4-[6-[(4-methyloxan-4-yl)methylimino]-4,5-dihydro-1H-pyrimidin-2-yl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 137136285

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67694386) is 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4(F)CCOCC4)c3)c(F)cn2)CC1.
What is the InChIKey of 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is BQYSDWOVCJYTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c1-34-13-10-30-19-3-5-20(6-4-19)33-25-15-21(23(28)16-31-25)18-2-7-22(27)24(14-18)32-17-26(29)8-11-35-12-9-26/h2,7,14-16,19-20,30,32H,3-6,8-13,17H2,1H3,(H,31,33).
What are the key properties of 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 492.59 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-[4-fluoro-3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67694386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).