4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C24H26ClF2N5O — CID 70793961

IUPAC4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cccc(OC(F)F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H26ClF2N5O/c25-20-14-30-23(31-17-9-7-16(28)8-10-17)12-19(20)21-5-2-6-22(32-21)29-13-15-3-1-4-18(11-15)33-24(26)27/h1-6,11-12,14,16-17,24H,7-10,13,28H2,(H,29,32)(H,30,31)
InChIKeyFXGOJHSHFJLFIA-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.69
Rot. Bonds8

About 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 70793961) has the molecular formula C24H26ClF2N5O and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID70793961
Molecular FormulaC24H26ClF2N5O
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cccc(OC(F)F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H26ClF2N5O/c25-20-14-30-23(31-17-9-7-16(28)8-10-17)12-19(20)21-5-2-6-22(32-21)29-13-15-3-1-4-18(11-15)33-24(26)27/h1-6,11-12,14,16-17,24H,7-10,13,28H2,(H,29,32)(H,30,31)
InChIKeyFXGOJHSHFJLFIA-UHFFFAOYSA-N
XLogP5.69
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 70793961) is 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cccc(NCc4cccc(OC(F)F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is FXGOJHSHFJLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O/c25-20-14-30-23(31-17-9-7-16(28)8-10-17)12-19(20)21-5-2-6-22(32-21)29-13-15-3-1-4-18(11-15)33-24(26)27/h1-6,11-12,14,16-17,24H,7-10,13,28H2,(H,29,32)(H,30,31).
What are the key properties of 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 473.96 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[[3-(difluoromethoxy)phenyl]methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 70793961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).