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

C66H55Cl2FN13O2+ — CID 137250592

IUPAC1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CCCC[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
InChIInChI=1S/C66H54Cl2FN13O2/c1-40(60-48(67)5-6-49(69)65(60)68)84-58-36-45(37-74-66(58)70)46-38-75-82(39-46)47-23-34-81(35-24-47)59(83)4-2-3-31-80-32-21-44(22-33-80)64-56-13-11-54(78-56)62(42-17-27-72-28-18-42)52-9-7-50(76-52)61(41-15-25-71-26-16-41)51-8-10-53(77-51)63(43-19-29-73-30-20-43)55-12-14-57(64)79-55/h5-22,25-30,32-33,36-40,47H,2-4,23-24,31,34-35H2,1H3,(H3,70,74,76,77,78,79)/p+1
InChIKeyRFMSKRVSAWFPQD-UHFFFAOYSA-O
MW1152.16 g/mol
LogP14.26
Rot. Bonds14

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one (PubChem CID 137250592) has the molecular formula C66H55Cl2FN13O2+ and a molecular weight of 1152.16 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one
PubChem CID137250592
Molecular FormulaC66H55Cl2FN13O2+
Molecular Weight1152.16 g/mol
Exact Mass1150.40
IUPAC Name1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one
SMILESCC(Oc1cc(-c2cnn(C3CCN(C(=O)CCCC[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
InChIInChI=1S/C66H54Cl2FN13O2/c1-40(60-48(67)5-6-49(69)65(60)68)84-58-36-45(37-74-66(58)70)46-38-75-82(39-46)47-23-34-81(35-24-47)59(83)4-2-3-31-80-32-21-44(22-33-80)64-56-13-11-54(78-56)62(42-17-27-72-28-18-42)52-9-7-50(76-52)61(41-15-25-71-26-16-41)51-8-10-53(77-51)63(43-19-29-73-30-20-43)55-12-14-57(64)79-55/h5-22,25-30,32-33,36-40,47H,2-4,23-24,31,34-35H2,1H3,(H3,70,74,76,77,78,79)/p+1
InChIKeyRFMSKRVSAWFPQD-UHFFFAOYSA-O
XLogP14.26
TPSA186.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.16
LogP ≤ 514.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one (CID 137250592) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CCCC[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 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one?
The InChIKey is RFMSKRVSAWFPQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H54Cl2FN13O2/c1-40(60-48(67)5-6-49(69)65(60)68)84-58-36-45(37-74-66(58)70)46-38-75-82(39-46)47-23-34-81(35-24-47)59(83)4-2-3-31-80-32-21-44(22-33-80)64-56-13-11-54(78-56)62(42-17-27-72-28-18-42)52-9-7-50(76-52)61(41-15-25-71-26-16-41)51-8-10-53(77-51)63(43-19-29-73-30-20-43)55-12-14-57(64)79-55/h5-22,25-30,32-33,36-40,47H,2-4,23-24,31,34-35H2,1H3,(H3,70,74,76,77,78,79)/p+1.
What are the key properties of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one?
1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one has a molecular weight of 1152.16 g/mol, XLogP of 14.26, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentan-1-one is sourced from PubChem (CID 137250592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).