5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

C30H37F4N5 — CID 54561991

IUPAC5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESFc1c(F)c(C2C3CCC(CC4CCC(CC5CCC(N5)C5CCC2N5)N4)N3)c(F)c(F)c1-c1ccccn1
InChIInChI=1S/C30H37F4N5/c31-27-25(21-3-1-2-12-35-21)28(32)30(34)26(29(27)33)24-22-9-7-18(38-22)14-16-5-4-15(36-16)13-17-6-8-19(37-17)20-10-11-23(24)39-20/h1-3,12,15-20,22-24,36-39H,4-11,13-14H2
InChIKeyCWLQWGJHJXDANR-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.66
Rot. Bonds2

About 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (PubChem CID 54561991) has the molecular formula C30H37F4N5 and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.

Molecular Properties

Compound Name5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
PubChem CID54561991
Molecular FormulaC30H37F4N5
Molecular Weight543.65 g/mol
Exact Mass543.30
IUPAC Name5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESFc1c(F)c(C2C3CCC(CC4CCC(CC5CCC(N5)C5CCC2N5)N4)N3)c(F)c(F)c1-c1ccccn1
InChIInChI=1S/C30H37F4N5/c31-27-25(21-3-1-2-12-35-21)28(32)30(34)26(29(27)33)24-22-9-7-18(38-22)14-16-5-4-15(36-16)13-17-6-8-19(37-17)20-10-11-23(24)39-20/h1-3,12,15-20,22-24,36-39H,4-11,13-14H2
InChIKeyCWLQWGJHJXDANR-UHFFFAOYSA-N
XLogP4.66
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The IUPAC name of 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (CID 54561991) is 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.
What is the SMILES notation for 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The canonical SMILES for 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is Fc1c(F)c(C2C3CCC(CC4CCC(CC5CCC(N5)C5CCC2N5)N4)N3)c(F)c(F)c1-c1ccccn1.
What is the InChIKey of 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The InChIKey is CWLQWGJHJXDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N5/c31-27-25(21-3-1-2-12-35-21)28(32)30(34)26(29(27)33)24-22-9-7-18(38-22)14-16-5-4-15(36-16)13-17-6-8-19(37-17)20-10-11-23(24)39-20/h1-3,12,15-20,22-24,36-39H,4-11,13-14H2.
What are the key properties of 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin has a molecular weight of 543.65 g/mol, XLogP of 4.66, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is sourced from PubChem (CID 54561991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).