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

C17H23ClFN5 — CID 175837930

IUPAC4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1
InChIInChI=1S/C17H23ClFN5/c1-24-9-6-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-12(3-5-13)20-8-7-19/h6,9-13,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyVKWNTUMLVAVYTR-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.42
Rot. Bonds6

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

4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (PubChem CID 175837930) has the molecular formula C17H23ClFN5 and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
PubChem CID175837930
Molecular FormulaC17H23ClFN5
Molecular Weight351.86 g/mol
Exact Mass351.16
IUPAC Name4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1
InChIInChI=1S/C17H23ClFN5/c1-24-9-6-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-12(3-5-13)20-8-7-19/h6,9-13,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyVKWNTUMLVAVYTR-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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Related Compounds

4-N-[2-chloro-5-[1-[3-(dimethylamino)propyl]pyrazol-3-yl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 175837939
4-N-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 171572620
[4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425704
[4-[[2-chloro-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426166
4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-2,2-dimethylcyclohexan-1-ol
CID 167425800
4-[[2-chloro-5-(1-propan-2-ylpyrazol-3-yl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167425639
N-[[4-fluoro-3-(1-methylpyrazol-3-yl)phenyl]methyl]cyclopropanamine
CID 103131603
4-[[2-chloro-5-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 167426004
4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 171572584
3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]piperidin-2-one
CID 167425997
[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167426087
[4-[[2-chloro-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426462

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine (CID 175837930) is 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is Cn1ccc(-c2cnc(Cl)cc2NC2CCC(NCCF)CC2)n1.
What is the InChIKey of 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is VKWNTUMLVAVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN5/c1-24-9-6-15(23-24)14-11-21-17(18)10-16(14)22-13-4-2-12(3-5-13)20-8-7-19/h6,9-13,20H,2-5,7-8H2,1H3,(H,21,22).
What are the key properties of 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine?
4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-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 4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 175837930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).