4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C24H32ClFN4O — CID 67691734

IUPAC4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C24H32ClFN4O/c1-31-11-10-27-18-5-7-19(8-6-18)30-24-13-20(21(25)15-29-24)17-4-9-22(26)23(12-17)28-14-16-2-3-16/h4,9,12-13,15-16,18-19,27-28H,2-3,5-8,10-11,14H2,1H3,(H,29,30)
InChIKeyIDBCWSZYXKITCT-UHFFFAOYSA-N
MW447.00 g/mol
LogP5.32
Rot. Bonds10

About 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67691734) has the molecular formula C24H32ClFN4O and a molecular weight of 447.00 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID67691734
Molecular FormulaC24H32ClFN4O
Molecular Weight447.00 g/mol
Exact Mass446.22
IUPAC Name4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C24H32ClFN4O/c1-31-11-10-27-18-5-7-19(8-6-18)30-24-13-20(21(25)15-29-24)17-4-9-22(26)23(12-17)28-14-16-2-3-16/h4,9,12-13,15-16,18-19,27-28H,2-3,5-8,10-11,14H2,1H3,(H,29,30)
InChIKeyIDBCWSZYXKITCT-UHFFFAOYSA-N
XLogP5.32
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.00
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67691734) is 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3ccc(F)c(NCC4CC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is IDBCWSZYXKITCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN4O/c1-31-11-10-27-18-5-7-19(8-6-18)30-24-13-20(21(25)15-29-24)17-4-9-22(26)23(12-17)28-14-16-2-3-16/h4,9,12-13,15-16,18-19,27-28H,2-3,5-8,10-11,14H2,1H3,(H,29,30).
What are the key properties of 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 447.00 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-(cyclopropylmethylamino)-4-fluorophenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67691734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).