trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine

C16H19ClF2N4O — CID 167425954

IUPACtrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine
SMILESCN[C@H]1CCC[C@H](Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1
InChIInChI=1S/C16H19ClF2N4O/c1-20-11-3-2-4-12(5-11)24-14-6-15(17)21-8-13(14)10-7-22-23(9-10)16(18)19/h6-9,11-12,16,20H,2-5H2,1H3/t11-,12-/m0/s1
InChIKeyRHTPWECHIMDUOA-RYUDHWBXSA-N
MW356.80 g/mol
LogP3.90
Rot. Bonds5

About trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine

trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine (PubChem CID 167425954) has the molecular formula C16H19ClF2N4O and a molecular weight of 356.80 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine
PubChem CID167425954
Molecular FormulaC16H19ClF2N4O
Molecular Weight356.80 g/mol
Exact Mass356.12
IUPAC Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine
SMILESCN[C@H]1CCC[C@H](Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1
InChIInChI=1S/C16H19ClF2N4O/c1-20-11-3-2-4-12(5-11)24-14-6-15(17)21-8-13(14)10-7-22-23(9-10)16(18)19/h6-9,11-12,16,20H,2-5H2,1H3/t11-,12-/m0/s1
InChIKeyRHTPWECHIMDUOA-RYUDHWBXSA-N
XLogP3.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 53.90
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 trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine (CID 167425954) is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine is CN[C@H]1CCC[C@H](Oc2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine?
The InChIKey is RHTPWECHIMDUOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19ClF2N4O/c1-20-11-3-2-4-12(5-11)24-14-6-15(17)21-8-13(14)10-7-22-23(9-10)16(18)19/h6-9,11-12,16,20H,2-5H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine?
trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine has a molecular weight of 356.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 167425954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).