[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium

C23H26FN8O2+ — CID 145106088

IUPAC[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2Oc2cncc(F)c2)ncc1[NH2+]c1ccnc(C)c1
InChIInChI=1S/C23H25FN8O2/c1-14-5-17(3-4-27-14)29-19-11-28-22(6-15(19)8-25)31-23(33)30-20-12-32(2)13-21(20)34-18-7-16(24)9-26-10-18/h3-11,20-21,25H,12-13H2,1-2H3,(H,27,29)(H2,28,30,31,33)/p+1/b25-8+/t20-,21-/m0/s1
InChIKeyOEHHYQVBTLWHGO-RMJPYIQHSA-O
MW465.51 g/mol
LogP1.73
Rot. Bonds7

About [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium

[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium (PubChem CID 145106088) has the molecular formula C23H26FN8O2+ and a molecular weight of 465.51 g/mol. Its IUPAC name is [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium.

Molecular Properties

Compound Name[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium
PubChem CID145106088
Molecular FormulaC23H26FN8O2+
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium
SMILES[H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2Oc2cncc(F)c2)ncc1[NH2+]c1ccnc(C)c1
InChIInChI=1S/C23H25FN8O2/c1-14-5-17(3-4-27-14)29-19-11-28-22(6-15(19)8-25)31-23(33)30-20-12-32(2)13-21(20)34-18-7-16(24)9-26-10-18/h3-11,20-21,25H,12-13H2,1-2H3,(H,27,29)(H2,28,30,31,33)/p+1/b25-8+/t20-,21-/m0/s1
InChIKeyOEHHYQVBTLWHGO-RMJPYIQHSA-O
XLogP1.73
TPSA132.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium?
The IUPAC name of [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium (CID 145106088) is [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium.
What is the SMILES notation for [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium?
The canonical SMILES for [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium is [H]/N=C/c1cc(NC(=O)N[C@H]2CN(C)C[C@@H]2Oc2cncc(F)c2)ncc1[NH2+]c1ccnc(C)c1.
What is the InChIKey of [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium?
The InChIKey is OEHHYQVBTLWHGO-RMJPYIQHSA-O. The full InChI is InChI=1S/C23H25FN8O2/c1-14-5-17(3-4-27-14)29-19-11-28-22(6-15(19)8-25)31-23(33)30-20-12-32(2)13-21(20)34-18-7-16(24)9-26-10-18/h3-11,20-21,25H,12-13H2,1-2H3,(H,27,29)(H2,28,30,31,33)/p+1/b25-8+/t20-,21-/m0/s1.
What are the key properties of [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium?
[6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium has a molecular weight of 465.51 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]-1-methylpyrrolidin-3-yl]carbamoylamino]-4-methanimidoyl-3-pyridinyl]-(2-methyl-4-pyridinyl)azanium is sourced from PubChem (CID 145106088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).