1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol

C25H25FN4O2S — CID 158177115

IUPAC1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F
InChIInChI=1S/C25H25FN4O2S/c26-20-2-1-16(3-6-25(31)7-8-25)11-19(20)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-4-9-28-10-5-17/h1-2,11-14,17,28,31H,4-5,7-10,15H2,(H2,27,29)
InChIKeyFYDCDVPMNSNWOQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.85
Rot. Bonds5

About 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol

1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (PubChem CID 158177115) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
PubChem CID158177115
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
SMILESNc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F
InChIInChI=1S/C25H25FN4O2S/c26-20-2-1-16(3-6-25(31)7-8-25)11-19(20)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-4-9-28-10-5-17/h1-2,11-14,17,28,31H,4-5,7-10,15H2,(H2,27,29)
InChIKeyFYDCDVPMNSNWOQ-UHFFFAOYSA-N
XLogP3.85
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (CID 158177115) is 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.
What is the InChIKey of 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is FYDCDVPMNSNWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c26-20-2-1-16(3-6-25(31)7-8-25)11-19(20)15-32-21-12-18(13-29-23(21)27)22-14-30-24(33-22)17-4-9-28-10-5-17/h1-2,11-14,17,28,31H,4-5,7-10,15H2,(H2,27,29).
What are the key properties of 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 464.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 158177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).