trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol

C15H17ClF2N4O — CID 167425710

IUPACtrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C15H17ClF2N4O/c16-14-7-13(20-9-2-1-3-10(23)6-9)11(8-19-14)12-4-5-22(21-12)15(17)18/h4-5,7-10,15,23H,1-3,6H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyPVMQRFVJIOWGTI-UWVGGRQHSA-N
MW342.78 g/mol
LogP3.71
Rot. Bonds4

About trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol

trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167425710) has the molecular formula C15H17ClF2N4O and a molecular weight of 342.78 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167425710
Molecular FormulaC15H17ClF2N4O
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C15H17ClF2N4O/c16-14-7-13(20-9-2-1-3-10(23)6-9)11(8-19-14)12-4-5-22(21-12)15(17)18/h4-5,7-10,15,23H,1-3,6H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyPVMQRFVJIOWGTI-UWVGGRQHSA-N
XLogP3.71
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.71
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

CID 150508686
CID 150508686
CID 167425594
CID 167425594
CID 167425605
CID 167425605
CID 167425613
CID 167425613
CID 167425630
CID 167425630
CID 167425635
CID 167425635
CID 167425655
CID 167425655
CID 167425656
CID 167425656
CID 167425664
CID 167425664
CID 167425667
CID 167425667
CID 167425668
CID 167425668
CID 167425685
CID 167425685

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167425710) is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@H](Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is PVMQRFVJIOWGTI-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17ClF2N4O/c16-14-7-13(20-9-2-1-3-10(23)6-9)11(8-19-14)12-4-5-22(21-12)15(17)18/h4-5,7-10,15,23H,1-3,6H2,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol?
trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 342.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 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-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167425710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).