3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C65H53Cl2FN13O3+ — CID 169078000

About 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 169078000) has the molecular formula C65H53Cl2FN13O3+ and a molecular weight of 1154.13 g/mol. Its IUPAC name is 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 169078000
• Molecular Formula: C65H53Cl2FN13O3+
• Molecular Weight: 1154.13 g/mol
• Exact Mass: 1152.37
• IUPAC Name: 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@H](Oc1cc(-c2cnn(C3CCN(C(=O)OCCC[n+]4ccc(-c5c6nc(c(-c7ccncc7)c7ccc([nH]7)c(-c7ccncc7)c7nc(c(-c8ccncc8)c8ccc5[nH]8)C=C7)C=C6)cc4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C65H52Cl2FN13O3/c1-39(58-47(66)3-4-48(68)63(58)67)84-57-35-44(36-73-64(57)69)45-37-74-81(38-45)46-21-32-80(33-22-46)65(82)83-34-2-29-79-30-19-43(20-31-79)62-55-11-9-53(77-55)60(41-15-25-71-26-16-41)51-7-5-49(75-51)59(40-13-23-70-24-14-40)50-6-8-52(76-50)61(42-17-27-72-28-18-42)54-10-12-56(62)78-54/h3-20,23-28,30-31,35-39,46H,2,21-22,29,32-34H2,1H3,(H3,69,73,75,76,77,78)/p+1/t39-/m0/s1
• InChIKey: KYJGSWYLXBEIOB-KDXMTYKHSA-O
• XLogP: 14.09
• TPSA: 195.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.13
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 169078000) is 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@H](Oc1cc(-c2cnn(C3CCN(C(=O)OCCC[n+]4ccc(-c5c6nc(c(-c7ccncc7)c7ccc([nH]7)c(-c7ccncc7)c7nc(c(-c8ccncc8)c8ccc5[nH]8)C=C7)C=C6)cc4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is KYJGSWYLXBEIOB-KDXMTYKHSA-O. The full InChI is InChI=1S/C65H52Cl2FN13O3/c1-39(58-47(66)3-4-48(68)63(58)67)84-57-35-44(36-73-64(57)69)45-37-74-81(38-45)46-21-32-80(33-22-46)65(82)83-34-2-29-79-30-19-43(20-31-79)62-55-11-9-53(77-55)60(41-15-25-71-26-16-41)51-7-5-49(75-51)59(40-13-23-70-24-14-40)50-6-8-52(76-50)61(42-17-27-72-28-18-42)54-10-12-56(62)78-54/h3-20,23-28,30-31,35-39,46H,2,21-22,29,32-34H2,1H3,(H3,69,73,75,76,77,78)/p+1/t39-/m0/s1.

What are the key properties of 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1154.13 g/mol, XLogP of 14.09, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]propyl 4-[4-[6-amino-5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).