cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

C23H22ClFN4O2 — CID 66936933

IUPACcis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H22ClFN4O2/c24-19-13-27-22(28-17-8-7-15(10-17)23(30)31)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-16(25)9-14/h1-6,9,11,13,15,17H,7-8,10,12H2,(H,26,29)(H,27,28)(H,30,31)/t15-,17+/m0/s1
InChIKeyVRKVOABYTPTBTE-DOTOQJQBSA-N
MW440.91 g/mol
LogP5.21
Rot. Bonds7

About cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 66936933) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
PubChem CID66936933
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Namecis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C23H22ClFN4O2/c24-19-13-27-22(28-17-8-7-15(10-17)23(30)31)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-16(25)9-14/h1-6,9,11,13,15,17H,7-8,10,12H2,(H,26,29)(H,27,28)(H,30,31)/t15-,17+/m0/s1
InChIKeyVRKVOABYTPTBTE-DOTOQJQBSA-N
XLogP5.21
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (CID 66936933) is cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is VRKVOABYTPTBTE-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c24-19-13-27-22(28-17-8-7-15(10-17)23(30)31)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-16(25)9-14/h1-6,9,11,13,15,17H,7-8,10,12H2,(H,26,29)(H,27,28)(H,30,31)/t15-,17+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 440.91 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66936933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).