4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine

C21H32ClFN6 — CID 175837939

IUPAC4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCN(C)CCCn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1
InChIInChI=1S/C21H32ClFN6/c1-28(2)11-3-12-29-13-8-19(27-29)18-15-25-21(22)14-20(18)26-17-6-4-16(5-7-17)24-10-9-23/h8,13-17,24H,3-7,9-12H2,1-2H3,(H,25,26)
InChIKeyGUASIVNWYLHTDM-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.83
Rot. Bonds10

About 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine

4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (PubChem CID 175837939) has the molecular formula C21H32ClFN6 and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
PubChem CID175837939
Molecular FormulaC21H32ClFN6
Molecular Weight422.98 g/mol
Exact Mass422.24
IUPAC Name4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCN(C)CCCn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1
InChIInChI=1S/C21H32ClFN6/c1-28(2)11-3-12-29-13-8-19(27-29)18-15-25-21(22)14-20(18)26-17-6-4-16(5-7-17)24-10-9-23/h8,13-17,24H,3-7,9-12H2,1-2H3,(H,25,26)
InChIKeyGUASIVNWYLHTDM-UHFFFAOYSA-N
XLogP3.83
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (CID 175837939) is 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is CN(C)CCCn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1.
What is the InChIKey of 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is GUASIVNWYLHTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClFN6/c1-28(2)11-3-12-29-13-8-19(27-29)18-15-25-21(22)14-20(18)26-17-6-4-16(5-7-17)24-10-9-23/h8,13-17,24H,3-7,9-12H2,1-2H3,(H,25,26).
What are the key properties of 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 422.98 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 175837939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).