5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C25H22BrF3N6O3 — CID 164718541

IUPAC5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C25H22BrF3N6O3/c1-14(38-22-7-18(26)10-30-24(22)35(36)37)21-8-19(27)4-5-20(21)23-17(13-34(32-23)25(28)29)6-16-9-31-33(12-16)11-15-2-3-15/h4-5,7-10,12-15,25H,2-3,6,11H2,1H3/t14-/m1/s1
InChIKeyHPVYRGXIWRNHQA-CQSZACIVSA-N
MW591.39 g/mol
LogP6.49
Rot. Bonds10

About 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718541) has the molecular formula C25H22BrF3N6O3 and a molecular weight of 591.39 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718541
Molecular FormulaC25H22BrF3N6O3
Molecular Weight591.39 g/mol
Exact Mass590.09
IUPAC Name5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C(F)F)cc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C25H22BrF3N6O3/c1-14(38-22-7-18(26)10-30-24(22)35(36)37)21-8-19(27)4-5-20(21)23-17(13-34(32-23)25(28)29)6-16-9-31-33(12-16)11-15-2-3-15/h4-5,7-10,12-15,25H,2-3,6,11H2,1H3/t14-/m1/s1
InChIKeyHPVYRGXIWRNHQA-CQSZACIVSA-N
XLogP6.49
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.39
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718541) is 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C(F)F)cc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is HPVYRGXIWRNHQA-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22BrF3N6O3/c1-14(38-22-7-18(26)10-30-24(22)35(36)37)21-8-19(27)4-5-20(21)23-17(13-34(32-23)25(28)29)6-16-9-31-33(12-16)11-15-2-3-15/h4-5,7-10,12-15,25H,2-3,6,11H2,1H3/t14-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 591.39 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).