(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H24FN7O — CID 162679284

IUPAC(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOC1CCN(c2cc(F)nc(N3[C@H]4CC[C@@H]3c3cnc(-c5ncccn5)nc3C4)c2)C1
InChIInChI=1S/C23H24FN7O/c1-32-16-5-8-30(13-16)15-10-20(24)29-21(11-15)31-14-3-4-19(31)17-12-27-23(28-18(17)9-14)22-25-6-2-7-26-22/h2,6-7,10-12,14,16,19H,3-5,8-9,13H2,1H3/t14-,16?,19+/m0/s1
InChIKeyQSALRAHTLYHGOT-BZELLKQSSA-N
MW433.49 g/mol
LogP2.96
Rot. Bonds4

About (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 162679284) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID162679284
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOC1CCN(c2cc(F)nc(N3[C@H]4CC[C@@H]3c3cnc(-c5ncccn5)nc3C4)c2)C1
InChIInChI=1S/C23H24FN7O/c1-32-16-5-8-30(13-16)15-10-20(24)29-21(11-15)31-14-3-4-19(31)17-12-27-23(28-18(17)9-14)22-25-6-2-7-26-22/h2,6-7,10-12,14,16,19H,3-5,8-9,13H2,1H3/t14-,16?,19+/m0/s1
InChIKeyQSALRAHTLYHGOT-BZELLKQSSA-N
XLogP2.96
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 162679284) is (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COC1CCN(c2cc(F)nc(N3[C@H]4CC[C@@H]3c3cnc(-c5ncccn5)nc3C4)c2)C1.
What is the InChIKey of (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is QSALRAHTLYHGOT-BZELLKQSSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-32-16-5-8-30(13-16)15-10-20(24)29-21(11-15)31-14-3-4-19(31)17-12-27-23(28-18(17)9-14)22-25-6-2-7-26-22/h2,6-7,10-12,14,16,19H,3-5,8-9,13H2,1H3/t14-,16?,19+/m0/s1.
What are the key properties of (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 433.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-5-pyrimidin-2-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 162679284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).