6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine

C22H29F2N3O — CID 58036818

IUPAC6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCC(F)(F)c2ccccn2)c1
InChIInChI=1S/C22H29F2N3O/c1-16-13-18(27-21(25)14-16)15-17-7-6-8-19(17)28-12-5-3-10-22(23,24)20-9-2-4-11-26-20/h2,4,9,11,13-14,17,19H,3,5-8,10,12,15H2,1H3,(H2,25,27)/t17-,19-/m0/s1
InChIKeyFPTJYIKCPNQTKO-HKUYNNGSSA-N
MW389.49 g/mol
LogP5.06
Rot. Bonds9

About 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine

6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine (PubChem CID 58036818) has the molecular formula C22H29F2N3O and a molecular weight of 389.49 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine
PubChem CID58036818
Molecular FormulaC22H29F2N3O
Molecular Weight389.49 g/mol
Exact Mass389.23
IUPAC Name6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCC(F)(F)c2ccccn2)c1
InChIInChI=1S/C22H29F2N3O/c1-16-13-18(27-21(25)14-16)15-17-7-6-8-19(17)28-12-5-3-10-22(23,24)20-9-2-4-11-26-20/h2,4,9,11,13-14,17,19H,3,5-8,10,12,15H2,1H3,(H2,25,27)/t17-,19-/m0/s1
InChIKeyFPTJYIKCPNQTKO-HKUYNNGSSA-N
XLogP5.06
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine (CID 58036818) is 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCC(F)(F)c2ccccn2)c1.
What is the InChIKey of 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine?
The InChIKey is FPTJYIKCPNQTKO-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H29F2N3O/c1-16-13-18(27-21(25)14-16)15-17-7-6-8-19(17)28-12-5-3-10-22(23,24)20-9-2-4-11-26-20/h2,4,9,11,13-14,17,19H,3,5-8,10,12,15H2,1H3,(H2,25,27)/t17-,19-/m0/s1.
What are the key properties of 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine?
6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine has a molecular weight of 389.49 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-(5,5-difluoro-5-pyridin-2-ylpentoxy)cyclopentyl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 58036818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).