cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol

C23H23ClFN3O — CID 58127225

IUPACcis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H23ClFN3O/c24-21-14-26-18(10-15-7-8-19(29)11-15)12-20(21)22-5-2-6-23(28-22)27-13-16-3-1-4-17(25)9-16/h1-6,9,12,14-15,19,29H,7-8,10-11,13H2,(H,27,28)/t15-,19-/m1/s1
InChIKeyZOGYCGAJUGYUQQ-DNVCBOLYSA-N
MW411.91 g/mol
LogP5.25
Rot. Bonds6

About cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol

cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol (PubChem CID 58127225) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol
PubChem CID58127225
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Namecis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol
SMILESO[C@@H]1CC[C@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H23ClFN3O/c24-21-14-26-18(10-15-7-8-19(29)11-15)12-20(21)22-5-2-6-23(28-22)27-13-16-3-1-4-17(25)9-16/h1-6,9,12,14-15,19,29H,7-8,10-11,13H2,(H,27,28)/t15-,19-/m1/s1
InChIKeyZOGYCGAJUGYUQQ-DNVCBOLYSA-N
XLogP5.25
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol (CID 58127225) is cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol is O[C@@H]1CC[C@H](Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol?
The InChIKey is ZOGYCGAJUGYUQQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c24-21-14-26-18(10-15-7-8-19(29)11-15)12-20(21)22-5-2-6-23(28-22)27-13-16-3-1-4-17(25)9-16/h1-6,9,12,14-15,19,29H,7-8,10-11,13H2,(H,27,28)/t15-,19-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol?
cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol has a molecular weight of 411.91 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 58127225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).