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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Related Compounds

4-N-[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]-1-N-(2-fluoroethyl)cyclohexane-1,4-diamine
CID 175837930
[4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167425704
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]-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
4-[[2-chloro-5-[4-(3-hydroxypropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 171572584
[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425503
N,N-dimethyl-3-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]propan-1-amine
CID 28784014
4-[[2-chloro-5-(2-methyl-1,3-thiazol-5-yl)-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425719
[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methanol
CID 167426087
4-[[2-chloro-5-(5-pyrrolidin-1-yl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
CID 171572369
N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohexanamine
CID 62565057

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).