[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol

C23H24ClFN4O — CID 66937105

IUPAC[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol
SMILESOC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H24ClFN4O/c24-20-13-27-23(28-18-8-7-16(10-18)14-30)11-19(20)21-5-2-6-22(29-21)26-12-15-3-1-4-17(25)9-15/h1-6,9,11,13,16,18,30H,7-8,10,12,14H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1
InChIKeyWYFAZTRPKZXXEC-FUHWJXTLSA-N
MW426.92 g/mol
LogP5.12
Rot. Bonds7

About [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol

[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol (PubChem CID 66937105) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol
PubChem CID66937105
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol
SMILESOC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H24ClFN4O/c24-20-13-27-23(28-18-8-7-16(10-18)14-30)11-19(20)21-5-2-6-22(29-21)26-12-15-3-1-4-17(25)9-15/h1-6,9,11,13,16,18,30H,7-8,10,12,14H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1
InChIKeyWYFAZTRPKZXXEC-FUHWJXTLSA-N
XLogP5.12
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol?
The IUPAC name of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol (CID 66937105) is [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol is OC[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol?
The InChIKey is WYFAZTRPKZXXEC-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c24-20-13-27-23(28-18-8-7-16(10-18)14-30)11-19(20)21-5-2-6-22(29-21)26-12-15-3-1-4-17(25)9-15/h1-6,9,11,13,16,18,30H,7-8,10,12,14H2,(H,26,29)(H,27,28)/t16-,18+/m0/s1.
What are the key properties of [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol?
[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol has a molecular weight of 426.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol is sourced from PubChem (CID 66937105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).