trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine

C15H16F2IN5O — CID 171100764

IUPACtrans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESFC(F)Oc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)cn1
InChIInChI=1S/C15H16F2IN5O/c16-15(17)24-14-8-20-13(7-21-14)23-11-3-2-10(5-11)22-12-4-1-9(18)6-19-12/h1,4,6-8,10-11,15H,2-3,5H2,(H,19,22)(H,20,23)/t10-,11-/m0/s1
InChIKeyYNPCJEVZDXMJSB-QWRGUYRKSA-N
MW447.23 g/mol
LogP3.52
Rot. Bonds6

About trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (PubChem CID 171100764) has the molecular formula C15H16F2IN5O and a molecular weight of 447.23 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
PubChem CID171100764
Molecular FormulaC15H16F2IN5O
Molecular Weight447.23 g/mol
Exact Mass447.04
IUPAC Nametrans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESFC(F)Oc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)cn1
InChIInChI=1S/C15H16F2IN5O/c16-15(17)24-14-8-20-13(7-21-14)23-11-3-2-10(5-11)22-12-4-1-9(18)6-19-12/h1,4,6-8,10-11,15H,2-3,5H2,(H,19,22)(H,20,23)/t10-,11-/m0/s1
InChIKeyYNPCJEVZDXMJSB-QWRGUYRKSA-N
XLogP3.52
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (CID 171100764) is trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is FC(F)Oc1cnc(N[C@H]2CC[C@H](Nc3ccc(I)cn3)C2)cn1.
What is the InChIKey of trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The InChIKey is YNPCJEVZDXMJSB-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H16F2IN5O/c16-15(17)24-14-8-20-13(7-21-14)23-11-3-2-10(5-11)22-12-4-1-9(18)6-19-12/h1,4,6-8,10-11,15H,2-3,5H2,(H,19,22)(H,20,23)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine has a molecular weight of 447.23 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[5-(difluoromethoxy)pyrazin-2-yl]-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is sourced from PubChem (CID 171100764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).