5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide

C53H57Cl2FIN7O — CID 155521146

IUPAC5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CC[N+](=C4/C(=C/C=C5/N(C)c6ccccc6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccccc5C4(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.[I-]
InChIInChI=1S/C53H57Cl2FN7O.HI/c1-33(48-41(54)21-22-42(56)49(48)55)64-45-29-36(30-58-51(45)57)37-31-59-63(32-37)38-25-27-62(28-26-38)50-34(19-23-46-52(2,3)39-15-8-10-17-43(39)60(46)6)13-12-14-35(50)20-24-47-53(4,5)40-16-9-11-18-44(40)61(47)7;/h8-11,15-24,29-33,38H,12-14,25-28H2,1-7H3,(H2,57,58);1H/q+1;/p-1/t33-;/m1./s1
InChIKeyJRMMUDKBQYQNEZ-MGDILKBHSA-M
MW1024.89 g/mol
LogP9.57
Rot. Bonds7

About 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide

5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide (PubChem CID 155521146) has the molecular formula C53H57Cl2FIN7O and a molecular weight of 1024.89 g/mol. Its IUPAC name is 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide.

Molecular Properties

Compound Name5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
PubChem CID155521146
Molecular FormulaC53H57Cl2FIN7O
Molecular Weight1024.89 g/mol
Exact Mass1023.30
IUPAC Name5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
SMILESC[C@@H](Oc1cc(-c2cnn(C3CC[N+](=C4/C(=C/C=C5/N(C)c6ccccc6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccccc5C4(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.[I-]
InChIInChI=1S/C53H57Cl2FN7O.HI/c1-33(48-41(54)21-22-42(56)49(48)55)64-45-29-36(30-58-51(45)57)37-31-59-63(32-37)38-25-27-62(28-26-38)50-34(19-23-46-52(2,3)39-15-8-10-17-43(39)60(46)6)13-12-14-35(50)20-24-47-53(4,5)40-16-9-11-18-44(40)61(47)7;/h8-11,15-24,29-33,38H,12-14,25-28H2,1-7H3,(H2,57,58);1H/q+1;/p-1/t33-;/m1./s1
InChIKeyJRMMUDKBQYQNEZ-MGDILKBHSA-M
XLogP9.57
TPSA75.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.89
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide?
The IUPAC name of 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide (CID 155521146) is 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide.
What is the SMILES notation for 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide?
The canonical SMILES for 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide is C[C@@H](Oc1cc(-c2cnn(C3CC[N+](=C4/C(=C/C=C5/N(C)c6ccccc6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccccc5C4(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.[I-].
What is the InChIKey of 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide?
The InChIKey is JRMMUDKBQYQNEZ-MGDILKBHSA-M. The full InChI is InChI=1S/C53H57Cl2FN7O.HI/c1-33(48-41(54)21-22-42(56)49(48)55)64-45-29-36(30-58-51(45)57)37-31-59-63(32-37)38-25-27-62(28-26-38)50-34(19-23-46-52(2,3)39-15-8-10-17-43(39)60(46)6)13-12-14-35(50)20-24-47-53(4,5)40-16-9-11-18-44(40)61(47)7;/h8-11,15-24,29-33,38H,12-14,25-28H2,1-7H3,(H2,57,58);1H/q+1;/p-1/t33-;/m1./s1.
What are the key properties of 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide?
5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide has a molecular weight of 1024.89 g/mol, XLogP of 9.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[(2E,6E)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide is sourced from PubChem (CID 155521146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).