trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine

C22H23ClFN5 — CID 58127237

IUPACtrans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine
SMILESN[C@@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C22H23ClFN5/c23-19-13-27-22(28-17-8-7-16(25)10-17)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-15(24)9-14/h1-6,9,11,13,16-17H,7-8,10,12,25H2,(H,26,29)(H,27,28)/t16-,17-/m1/s1
InChIKeyZRWOCTWXOIJUFJ-IAGOWNOFSA-N
MW411.91 g/mol
LogP4.84
Rot. Bonds6

About trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine

trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine (PubChem CID 58127237) has the molecular formula C22H23ClFN5 and a molecular weight of 411.91 g/mol. Its IUPAC name is trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine
PubChem CID58127237
Molecular FormulaC22H23ClFN5
Molecular Weight411.91 g/mol
Exact Mass411.16
IUPAC Nametrans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine
SMILESN[C@@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C22H23ClFN5/c23-19-13-27-22(28-17-8-7-16(25)10-17)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-15(24)9-14/h1-6,9,11,13,16-17H,7-8,10,12,25H2,(H,26,29)(H,27,28)/t16-,17-/m1/s1
InChIKeyZRWOCTWXOIJUFJ-IAGOWNOFSA-N
XLogP4.84
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine (CID 58127237) is trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine is N[C@@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine?
The InChIKey is ZRWOCTWXOIJUFJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23ClFN5/c23-19-13-27-22(28-17-8-7-16(25)10-17)11-18(19)20-5-2-6-21(29-20)26-12-14-3-1-4-15(24)9-14/h1-6,9,11,13,16-17H,7-8,10,12,25H2,(H,26,29)(H,27,28)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine?
trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine has a molecular weight of 411.91 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclopentane-1,3-diamine is sourced from PubChem (CID 58127237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).