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

C17H23ClFN5 — CID 167425667

IUPAC1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCCC(NCCF)C2)n1
InChIInChI=1S/C17H23ClFN5/c1-24-8-5-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-3-12(9-13)20-7-6-19/h5,8,10-13,20H,2-4,6-7,9H2,1H3,(H,21,22)
InChIKeyLKEJBJOAYFZRHF-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.42
Rot. Bonds6

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

1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine (PubChem CID 167425667) has the molecular formula C17H23ClFN5 and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine
PubChem CID167425667
Molecular FormulaC17H23ClFN5
Molecular Weight351.86 g/mol
Exact Mass351.16
IUPAC Name1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCCC(NCCF)C2)n1
InChIInChI=1S/C17H23ClFN5/c1-24-8-5-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-3-12(9-13)20-7-6-19/h5,8,10-13,20H,2-4,6-7,9H2,1H3,(H,21,22)
InChIKeyLKEJBJOAYFZRHF-UHFFFAOYSA-N
XLogP3.42
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine (CID 167425667) is 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine is Cn1ccc(-c2cnc(Cl)cc2NC2CCCC(NCCF)C2)n1.
What is the InChIKey of 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine?
The InChIKey is LKEJBJOAYFZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN5/c1-24-8-5-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-3-12(9-13)20-7-6-19/h5,8,10-13,20H,2-4,6-7,9H2,1H3,(H,21,22).
What are the key properties of 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine?
1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine has a molecular weight of 351.86 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-3-N-(2-fluoroethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 167425667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).