[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol

C27H26FN5O — CID 126650017

IUPAC[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol
SMILESCc1ccc(C)n1-c1cc(C(O)c2cnn(-c3ccc(F)cc3)c2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C27H26FN5O/c1-17-5-6-18(2)32(17)25-13-21(14-26(30-25)33-19(3)7-8-20(33)4)27(34)22-15-29-31(16-22)24-11-9-23(28)10-12-24/h5-16,27,34H,1-4H3
InChIKeyNGCQESCZXGRZRU-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.30
Rot. Bonds5

About [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol

[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol (PubChem CID 126650017) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol
PubChem CID126650017
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol
SMILESCc1ccc(C)n1-c1cc(C(O)c2cnn(-c3ccc(F)cc3)c2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C27H26FN5O/c1-17-5-6-18(2)32(17)25-13-21(14-26(30-25)33-19(3)7-8-20(33)4)27(34)22-15-29-31(16-22)24-11-9-23(28)10-12-24/h5-16,27,34H,1-4H3
InChIKeyNGCQESCZXGRZRU-UHFFFAOYSA-N
XLogP5.30
TPSA60.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol?
The IUPAC name of [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol (CID 126650017) is [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol?
The canonical SMILES for [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol is Cc1ccc(C)n1-c1cc(C(O)c2cnn(-c3ccc(F)cc3)c2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol?
The InChIKey is NGCQESCZXGRZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17-5-6-18(2)32(17)25-13-21(14-26(30-25)33-19(3)7-8-20(33)4)27(34)22-15-29-31(16-22)24-11-9-23(28)10-12-24/h5-16,27,34H,1-4H3.
What are the key properties of [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol?
[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol has a molecular weight of 455.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-[1-(4-fluorophenyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 126650017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).