(E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one

C55H59FN9O8S+ — CID 174119592

About (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one

(E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 174119592) has the molecular formula C55H59FN9O8S+ and a molecular weight of 1025.20 g/mol. Its IUPAC name is (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one
• PubChem CID: 174119592
• Molecular Formula: C55H59FN9O8S+
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.42
• IUPAC Name: (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4cccc(-c5nn(CC)c[n+]5/C=C\C(=O)N5CC[C@H](Oc6nccc(-c7ccccc7OC)n6)[C@H](F)C5)c4)CC3)c(-c3csnc3OC)c2)CC1
• InChI: InChI=1S/C55H59FN9O8S/c1-5-50(66)61-26-19-40(20-27-61)72-42-16-14-37(44(33-42)45-35-74-60-54(45)70-4)15-17-51(67)62-28-21-39(22-29-62)71-41-11-9-10-38(32-41)53-59-65(6-2)36-64(53)31-24-52(68)63-30-23-49(46(56)34-63)73-55-57-25-18-47(58-55)43-12-7-8-13-48(43)69-3/h5,7-18,24-25,31-33,35-36,39-40,46,49H,1,6,19-23,26-30,34H2,2-4H3/q+1/b17-15+,31-24-/t46-,49+/m1/s1
• InChIKey: ADGWEEUOFAZVNQ-UUHIADIWSA-N
• XLogP: 7.58
• TPSA: 167.45 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.20
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one (CID 174119592) is (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4cccc(-c5nn(CC)c[n+]5/C=C\C(=O)N5CC[C@H](Oc6nccc(-c7ccccc7OC)n6)[C@H](F)C5)c4)CC3)c(-c3csnc3OC)c2)CC1.

What is the InChIKey of (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one?

The InChIKey is ADGWEEUOFAZVNQ-UUHIADIWSA-N. The full InChI is InChI=1S/C55H59FN9O8S/c1-5-50(66)61-26-19-40(20-27-61)72-42-16-14-37(44(33-42)45-35-74-60-54(45)70-4)15-17-51(67)62-28-21-39(22-29-62)71-41-11-9-10-38(32-41)53-59-65(6-2)36-64(53)31-24-52(68)63-30-23-49(46(56)34-63)73-55-57-25-18-47(58-55)43-12-7-8-13-48(43)69-3/h5,7-18,24-25,31-33,35-36,39-40,46,49H,1,6,19-23,26-30,34H2,2-4H3/q+1/b17-15+,31-24-/t46-,49+/m1/s1.

What are the key properties of (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one?

(E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 1025.20 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-[1-ethyl-4-[(Z)-3-[(3R,4S)-3-fluoro-4-[4-(2-methoxyphenyl)pyrimidin-2-yl]oxypiperidin-1-yl]-3-oxoprop-1-enyl]-1,2,4-triazol-4-ium-3-yl]phenoxy]piperidin-1-yl]-3-[2-(3-methoxy-1,2-thiazol-4-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 174119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).