4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine

C16H19ClF2N4O — CID 167425971

IUPAC4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine
SMILESCC1(N)CCC(Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C16H19ClF2N4O/c1-16(20)4-2-11(3-5-16)24-13-6-14(17)21-8-12(13)10-7-22-23(9-10)15(18)19/h6-9,11,15H,2-5,20H2,1H3
InChIKeyDABPBCIDLXKVAM-UHFFFAOYSA-N
MW356.80 g/mol
LogP4.03
Rot. Bonds4

About 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine

4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine (PubChem CID 167425971) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine
PubChem CID167425971
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Name4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine
SMILESCC1(N)CCC(Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC1
InChIInChI=1S/C16H19ClF2N4O/c1-16(20)4-2-11(3-5-16)24-13-6-14(17)21-8-12(13)10-7-22-23(9-10)15(18)19/h6-9,11,15H,2-5,20H2,1H3
InChIKeyDABPBCIDLXKVAM-UHFFFAOYSA-N
XLogP4.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine?
The IUPAC name of 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine (CID 167425971) is 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine?
The canonical SMILES for 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine is CC1(N)CCC(Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine?
The InChIKey is DABPBCIDLXKVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4O/c1-16(20)4-2-11(3-5-16)24-13-6-14(17)21-8-12(13)10-7-22-23(9-10)15(18)19/h6-9,11,15H,2-5,20H2,1H3.
What are the key properties of 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine?
4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine has a molecular weight of 356.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1-methylcyclohexan-1-amine is sourced from PubChem (CID 167425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).