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

C14H15ClF2N4O — CID 167425805

IUPACtrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C14H15ClF2N4O/c15-13-6-12(19-8-1-2-9(22)5-8)10(7-18-13)11-3-4-21(20-11)14(16)17/h3-4,6-9,14,22H,1-2,5H2,(H,18,19)/t8-,9-/m0/s1
InChIKeyKQWBPBVWKMVVNJ-IUCAKERBSA-N
MW328.75 g/mol
LogP3.32
Rot. Bonds4

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

trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol (PubChem CID 167425805) has the molecular formula C14H15ClF2N4O and a molecular weight of 328.75 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
PubChem CID167425805
Molecular FormulaC14H15ClF2N4O
Molecular Weight328.75 g/mol
Exact Mass328.09
IUPAC Nametrans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C14H15ClF2N4O/c15-13-6-12(19-8-1-2-9(22)5-8)10(7-18-13)11-3-4-21(20-11)14(16)17/h3-4,6-9,14,22H,1-2,5H2,(H,18,19)/t8-,9-/m0/s1
InChIKeyKQWBPBVWKMVVNJ-IUCAKERBSA-N
XLogP3.32
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol (CID 167425805) is trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol is O[C@H]1CC[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]cyclopentan-1-ol?
The InChIKey is KQWBPBVWKMVVNJ-IUCAKERBSA-N. The full InChI is InChI=1S/C14H15ClF2N4O/c15-13-6-12(19-8-1-2-9(22)5-8)10(7-18-13)11-3-4-21(20-11)14(16)17/h3-4,6-9,14,22H,1-2,5H2,(H,18,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclopentan-1-ol has a molecular weight of 328.75 g/mol, XLogP of 3.32, 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]cyclopentan-1-ol is sourced from PubChem (CID 167425805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).