1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol

C26H27FN4O2S — CID 159994418

IUPAC1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)s2)CC1
InChIInChI=1S/C26H27FN4O2S/c1-31-9-6-19(7-10-31)25-30-15-22(34-25)20-12-21(24(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-26(32)13-23(26)27/h2-4,11-12,14-15,19,23,32H,6-7,9-10,13,16H2,1H3,(H2,28,29)
InChIKeyTUHMEPWVYAYWTC-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol (PubChem CID 159994418) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol
PubChem CID159994418
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)s2)CC1
InChIInChI=1S/C26H27FN4O2S/c1-31-9-6-19(7-10-31)25-30-15-22(34-25)20-12-21(24(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-26(32)13-23(26)27/h2-4,11-12,14-15,19,23,32H,6-7,9-10,13,16H2,1H3,(H2,28,29)
InChIKeyTUHMEPWVYAYWTC-UHFFFAOYSA-N
XLogP4.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol (CID 159994418) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)s2)CC1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
The InChIKey is TUHMEPWVYAYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-31-9-6-19(7-10-31)25-30-15-22(34-25)20-12-21(24(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-26(32)13-23(26)27/h2-4,11-12,14-15,19,23,32H,6-7,9-10,13,16H2,1H3,(H2,28,29).
What are the key properties of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol has a molecular weight of 478.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol is sourced from PubChem (CID 159994418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).