4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C22H28ClF2N5O — CID 50907428

IUPAC4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(F)cc3F)c(Cl)cn2)CC1
InChIInChI=1S/C22H28ClF2N5O/c23-17-12-27-20(29-15-3-1-14(26)2-4-15)9-16(17)21-18(24)10-19(25)22(30-21)28-11-13-5-7-31-8-6-13/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30)
InChIKeyXZZAVRWLEDOHCH-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.60
Rot. Bonds6

About 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50907428) has the molecular formula C22H28ClF2N5O and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50907428
Molecular FormulaC22H28ClF2N5O
Molecular Weight451.95 g/mol
Exact Mass451.20
IUPAC Name4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(F)cc3F)c(Cl)cn2)CC1
InChIInChI=1S/C22H28ClF2N5O/c23-17-12-27-20(29-15-3-1-14(26)2-4-15)9-16(17)21-18(24)10-19(25)22(30-21)28-11-13-5-7-31-8-6-13/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30)
InChIKeyXZZAVRWLEDOHCH-UHFFFAOYSA-N
XLogP4.60
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.60
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-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50907428) is 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(F)cc3F)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is XZZAVRWLEDOHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O/c23-17-12-27-20(29-15-3-1-14(26)2-4-15)9-16(17)21-18(24)10-19(25)22(30-21)28-11-13-5-7-31-8-6-13/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30).
What are the key properties of 4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 451.95 g/mol, XLogP of 4.60, 6 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-[3,5-difluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50907428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).